Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1676. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 1\TS\Pr oduct_OPT1.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------- 1/10=4,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.20414 -1.44931 -1.31266 C 1.90167 -0.24156 -1.31266 H 1.75364 -2.40182 -1.31134 H 3.00135 -0.24148 -1.31202 C -0.19102 -1.44931 -1.31266 H -0.49986 -1.98483 -2.18601 H -0.50019 -1.98365 -0.4387 C -0.88841 -0.24133 -1.31334 H -1.50597 -0.24069 -0.43955 H -1.50637 -0.24218 -2.18685 C -0.1908 0.96687 -1.31434 H -0.50013 1.50269 -0.44134 H -0.49905 1.50117 -2.18864 C 1.20402 0.96695 -1.31386 H 1.51227 1.50284 -0.44053 H 1.51313 1.5013 -2.18783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3947 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0997 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3952 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0997 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.3954 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.07 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.07 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.3948 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.07 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.07 calculate D2E/DX2 analytically ! ! R11 R(8,11) 1.3951 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.07 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3948 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0106 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.0086 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 119.9808 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 120.0128 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 119.9942 calculate D2E/DX2 analytically ! ! A6 A(4,2,14) 119.993 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 106.7758 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 106.7946 calculate D2E/DX2 analytically ! ! A9 A(1,5,8) 119.9985 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.4712 calculate D2E/DX2 analytically ! ! A11 A(6,5,8) 106.7823 calculate D2E/DX2 analytically ! ! A12 A(7,5,8) 106.7635 calculate D2E/DX2 analytically ! ! A13 A(5,8,9) 106.7795 calculate D2E/DX2 analytically ! ! A14 A(5,8,10) 106.7663 calculate D2E/DX2 analytically ! ! A15 A(5,8,11) 120.0 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 109.4712 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 106.7778 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 106.791 calculate D2E/DX2 analytically ! ! A19 A(8,11,12) 106.77 calculate D2E/DX2 analytically ! ! A20 A(8,11,13) 106.7965 calculate D2E/DX2 analytically ! ! A21 A(8,11,14) 120.0047 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 109.4712 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 106.7848 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 106.7584 calculate D2E/DX2 analytically ! ! A25 A(2,14,11) 119.994 calculate D2E/DX2 analytically ! ! A26 A(2,14,15) 106.7986 calculate D2E/DX2 analytically ! ! A27 A(2,14,16) 106.7841 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 106.7618 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 106.7763 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.041 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,14) -179.9777 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,4) 179.9619 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,14) -0.0568 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 121.5159 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) -121.442 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,8) 0.0323 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) -58.5632 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,7) 58.4789 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,8) 179.9532 calculate D2E/DX2 analytically ! ! D11 D(1,2,14,11) 0.0341 calculate D2E/DX2 analytically ! ! D12 D(1,2,14,15) 121.5064 calculate D2E/DX2 analytically ! ! D13 D(1,2,14,16) -121.4453 calculate D2E/DX2 analytically ! ! D14 D(4,2,14,11) -179.9846 calculate D2E/DX2 analytically ! ! D15 D(4,2,14,15) -58.5123 calculate D2E/DX2 analytically ! ! D16 D(4,2,14,16) 58.536 calculate D2E/DX2 analytically ! ! D17 D(1,5,8,9) -121.4668 calculate D2E/DX2 analytically ! ! D18 D(1,5,8,10) 121.5031 calculate D2E/DX2 analytically ! ! D19 D(1,5,8,11) 0.0149 calculate D2E/DX2 analytically ! ! D20 D(6,5,8,9) 117.0528 calculate D2E/DX2 analytically ! ! D21 D(6,5,8,10) 0.0227 calculate D2E/DX2 analytically ! ! D22 D(6,5,8,11) -121.4655 calculate D2E/DX2 analytically ! ! D23 D(7,5,8,9) 0.0227 calculate D2E/DX2 analytically ! ! D24 D(7,5,8,10) -117.0073 calculate D2E/DX2 analytically ! ! D25 D(7,5,8,11) 121.5045 calculate D2E/DX2 analytically ! ! D26 D(5,8,11,12) -121.524 calculate D2E/DX2 analytically ! ! D27 D(5,8,11,13) 121.4358 calculate D2E/DX2 analytically ! ! D28 D(5,8,11,14) -0.0376 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,12) -0.0414 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,13) -117.0816 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,14) 121.445 calculate D2E/DX2 analytically ! ! D32 D(10,8,11,12) 116.9999 calculate D2E/DX2 analytically ! ! D33 D(10,8,11,13) -0.0403 calculate D2E/DX2 analytically ! ! D34 D(10,8,11,14) -121.5137 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,2) 0.0131 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,15) -121.4773 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,16) 121.4964 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,2) 121.4922 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 0.0018 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -117.0245 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,2) -121.479 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 117.0305 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 0.0043 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.204136 -1.449309 -1.312658 2 6 0 1.901674 -0.241558 -1.312658 3 1 0 1.753644 -2.401822 -1.311343 4 1 0 3.001354 -0.241478 -1.312024 5 6 0 -0.191024 -1.449309 -1.312658 6 1 0 -0.499855 -1.984831 -2.186007 7 1 0 -0.500191 -1.983651 -0.438705 8 6 0 -0.888406 -0.241333 -1.313340 9 1 0 -1.505974 -0.240691 -0.439550 10 1 0 -1.506367 -0.242177 -2.186852 11 6 0 -0.190805 0.966873 -1.314336 12 1 0 -0.500127 1.502686 -0.441339 13 1 0 -0.499054 1.501171 -2.188640 14 6 0 1.204020 0.966951 -1.313857 15 1 0 1.512272 1.502836 -0.440525 16 1 0 1.513131 1.501299 -2.187827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394712 0.000000 3 H 1.099655 2.165330 0.000000 4 H 2.165375 1.099680 2.494768 0.000000 5 C 1.395160 2.416205 2.165414 3.413229 0.000000 6 H 1.988243 3.093394 2.452994 4.007692 1.070000 7 H 1.988478 3.093160 2.452781 4.007327 1.070000 8 C 2.416183 2.790080 3.412938 3.889760 1.394829 9 H 3.093181 3.517724 4.006946 4.590993 1.988006 10 H 3.093252 3.518375 4.007275 4.591827 1.987840 11 C 2.789946 2.416356 3.889601 3.413209 2.416183 12 H 3.518236 3.093579 4.591467 4.007564 3.093382 13 H 3.517604 3.093210 4.591041 4.007261 3.093147 14 C 2.416260 1.395427 3.413316 2.165806 2.790065 15 H 3.093658 1.988758 4.007859 2.453469 3.518094 16 H 3.093135 1.988576 4.007546 2.453387 3.517975 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 C 1.988041 1.987805 0.000000 9 H 2.665410 2.012339 1.070000 0.000000 10 H 2.012439 2.664796 1.070000 1.747303 0.000000 11 C 3.093199 3.093225 1.395138 1.988249 1.988414 12 H 3.899570 3.486338 1.988152 2.012733 2.665311 13 H 3.486004 3.899521 1.988483 2.665950 2.013441 14 C 3.518076 3.517994 2.416236 3.093038 3.093592 15 H 4.388529 4.025618 3.093086 3.485641 3.899603 16 H 4.025571 4.388367 3.093359 3.899487 3.486700 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 C 1.394825 1.988069 1.987738 0.000000 15 H 1.987780 2.012399 2.664834 1.070000 0.000000 16 H 1.987962 2.665226 2.012186 1.070000 1.747303 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697879 1.265504 0.000351 2 6 0 0.696833 1.266229 -0.000249 3 1 0 -1.248377 2.217446 -0.000239 4 1 0 1.246391 2.218742 -0.000630 5 6 0 -1.395014 0.057003 0.000029 6 1 0 -2.012830 0.056631 0.873644 7 1 0 -2.012727 0.056649 -0.873659 8 6 0 -0.697121 -1.150678 -0.000209 9 1 0 -1.005528 -1.685493 -0.874142 10 1 0 -1.006261 -1.685989 0.873161 11 6 0 0.698016 -1.150127 0.000187 12 1 0 1.007205 -1.685352 -0.873218 13 1 0 1.007180 -1.684564 0.874084 14 6 0 1.395051 0.058045 0.000029 15 1 0 2.012891 0.057733 -0.873569 16 1 0 2.012741 0.058347 0.873734 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1683952 5.0657855 2.7282693 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 151.0516015055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100774666320 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 1.0047 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.64D-03 Max=1.40D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.85D-04 Max=1.64D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.82D-05 Max=2.65D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.51D-06 Max=4.12D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.71D-07 Max=5.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=1.48D-07 Max=1.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=2.16D-08 Max=9.88D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.28D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17898 -1.03301 -0.98237 -0.80860 -0.79300 Alpha occ. eigenvalues -- -0.65460 -0.63405 -0.58037 -0.55562 -0.54416 Alpha occ. eigenvalues -- -0.48970 -0.48447 -0.48030 -0.41539 -0.40867 Alpha occ. eigenvalues -- -0.39207 -0.32446 Alpha virt. eigenvalues -- 0.05007 0.16007 0.16134 0.18831 0.19132 Alpha virt. eigenvalues -- 0.19811 0.19900 0.21381 0.22441 0.22899 Alpha virt. eigenvalues -- 0.22923 0.23802 0.24262 0.24585 0.25777 Alpha virt. eigenvalues -- 0.26000 0.26548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.157965 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.157958 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.866001 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.865987 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.274163 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853217 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853212 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.262357 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.866543 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.866536 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.262391 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866542 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.866532 0.000000 0.000000 0.000000 14 C 0.000000 4.274116 0.000000 0.000000 15 H 0.000000 0.000000 0.853242 0.000000 16 H 0.000000 0.000000 0.000000 0.853237 Mulliken charges: 1 1 C -0.157965 2 C -0.157958 3 H 0.133999 4 H 0.134013 5 C -0.274163 6 H 0.146783 7 H 0.146788 8 C -0.262357 9 H 0.133457 10 H 0.133464 11 C -0.262391 12 H 0.133458 13 H 0.133468 14 C -0.274116 15 H 0.146758 16 H 0.146763 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023966 2 C -0.023945 5 C 0.019408 8 C 0.004564 11 C 0.004535 14 C 0.019404 APT charges: 1 1 C -0.157965 2 C -0.157958 3 H 0.133999 4 H 0.134013 5 C -0.274163 6 H 0.146783 7 H 0.146788 8 C -0.262357 9 H 0.133457 10 H 0.133464 11 C -0.262391 12 H 0.133458 13 H 0.133468 14 C -0.274116 15 H 0.146758 16 H 0.146763 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023966 2 C -0.023945 5 C 0.019408 8 C 0.004564 11 C 0.004535 14 C 0.019404 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.5538 Z= -0.0007 Tot= 0.5538 N-N= 1.510516015055D+02 E-N=-2.587769644312D+02 KE=-2.160502978782D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 41.594 0.009 22.335 -0.012 0.002 20.010 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.132225902 0.046276668 0.000133656 2 6 0.025871615 -0.137376652 0.000058181 3 1 -0.003038741 0.004940941 -0.000043036 4 1 -0.005835244 0.000184445 -0.000005731 5 6 -0.001934332 -0.101630111 0.000026661 6 1 -0.011617379 -0.028435532 -0.024018040 7 1 -0.011586587 -0.028425976 0.024048339 8 6 -0.103329805 0.000101227 -0.000007547 9 1 -0.031351182 -0.000119611 0.022956285 10 1 -0.031365677 -0.000123506 -0.022940712 11 6 -0.051752858 0.089427660 -0.000140494 12 1 -0.015561399 0.027255950 0.022914917 13 1 -0.015588249 0.027182457 -0.022985271 14 6 0.087197956 0.052267177 0.000028774 15 1 0.018835470 0.024252011 0.024008101 16 1 0.018830510 0.024222851 -0.024034082 ------------------------------------------------------------------- Cartesian Forces: Max 0.137376652 RMS 0.044105654 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.162974222 RMS 0.036892033 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00141 -0.00128 0.00416 0.01932 0.01967 Eigenvalues --- 0.03152 0.03256 0.03416 0.03714 0.03739 Eigenvalues --- 0.03746 0.03990 0.04317 0.08783 0.10119 Eigenvalues --- 0.10202 0.10548 0.10591 0.10859 0.10892 Eigenvalues --- 0.11051 0.12365 0.13704 0.16487 0.18096 Eigenvalues --- 0.18379 0.26117 0.27189 0.29117 0.29179 Eigenvalues --- 0.29200 0.29293 0.29764 0.29826 0.31086 Eigenvalues --- 0.31558 0.52596 0.61272 0.61946 0.69855 Eigenvalues --- 0.70462 0.81365 RFO step: Lambda=-1.38166477D-01 EMin=-1.40853072D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.719 Iteration 1 RMS(Cart)= 0.07882545 RMS(Int)= 0.00347109 Iteration 2 RMS(Cart)= 0.00361570 RMS(Int)= 0.00064787 Iteration 3 RMS(Cart)= 0.00001042 RMS(Int)= 0.00064782 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63562 -0.03610 0.00000 -0.06779 -0.06772 2.56791 R2 2.07805 -0.00580 0.00000 -0.00889 -0.00889 2.06916 R3 2.63647 0.11111 0.00000 0.08925 0.08884 2.72531 R4 2.07809 -0.00584 0.00000 -0.00893 -0.00893 2.06917 R5 2.63697 0.11081 0.00000 0.08904 0.08953 2.72651 R6 2.02201 0.03719 0.00000 0.04225 0.04225 2.06426 R7 2.02201 0.03719 0.00000 0.04092 0.04092 2.06293 R8 2.63584 0.16295 0.00000 0.12062 0.12012 2.75597 R9 2.02201 0.03684 0.00000 0.03965 0.03965 2.06166 R10 2.02201 0.03684 0.00000 0.03839 0.03839 2.06039 R11 2.63643 0.16012 0.00000 0.12162 0.12154 2.75797 R12 2.02201 0.03684 0.00000 0.03880 0.03880 2.06080 R13 2.02201 0.03685 0.00000 0.03924 0.03924 2.06125 R14 2.63584 0.16297 0.00000 0.12062 0.12105 2.75689 R15 2.02201 0.03717 0.00000 0.04142 0.04142 2.06342 R16 2.02201 0.03717 0.00000 0.04174 0.04174 2.06375 A1 2.09458 -0.01560 0.00000 -0.00241 -0.00145 2.09313 A2 2.09455 0.03154 0.00000 0.03487 0.03292 2.12747 A3 2.09406 -0.01594 0.00000 -0.03245 -0.03148 2.06258 A4 2.09462 -0.01561 0.00000 -0.00241 -0.00189 2.09273 A5 2.09429 0.03160 0.00000 0.03493 0.03389 2.12818 A6 2.09427 -0.01599 0.00000 -0.03253 -0.03201 2.06226 A7 1.86359 0.00071 0.00000 0.00203 0.00247 1.86606 A8 1.86392 0.00066 0.00000 0.00949 0.01079 1.87470 A9 2.09437 -0.00881 0.00000 -0.02147 -0.02402 2.07035 A10 1.91063 -0.00794 0.00000 -0.01770 -0.01806 1.89257 A11 1.86370 0.00728 0.00000 0.01570 0.01689 1.88059 A12 1.86338 0.00732 0.00000 0.01030 0.01058 1.87396 A13 1.86365 0.00787 0.00000 0.00632 0.00690 1.87055 A14 1.86342 0.00792 0.00000 0.00762 0.00826 1.87169 A15 2.09440 -0.02280 0.00000 -0.01347 -0.01543 2.07896 A16 1.91063 -0.00946 0.00000 -0.01621 -0.01650 1.89414 A17 1.86362 0.00807 0.00000 0.00621 0.00640 1.87002 A18 1.86385 0.00802 0.00000 0.00773 0.00877 1.87262 A19 1.86349 0.00806 0.00000 0.00629 0.00630 1.86978 A20 1.86395 0.00802 0.00000 0.00767 0.00847 1.87242 A21 2.09448 -0.02278 0.00000 -0.01351 -0.01475 2.07972 A22 1.91063 -0.00946 0.00000 -0.01622 -0.01641 1.89422 A23 1.86375 0.00787 0.00000 0.00737 0.00782 1.87156 A24 1.86329 0.00791 0.00000 0.00660 0.00696 1.87024 A25 2.09429 -0.00875 0.00000 -0.02142 -0.02197 2.07232 A26 1.86399 0.00065 0.00000 0.00705 0.00773 1.87172 A27 1.86373 0.00066 0.00000 0.00437 0.00422 1.86796 A28 1.86334 0.00732 0.00000 0.01297 0.01280 1.87615 A29 1.86360 0.00729 0.00000 0.01307 0.01361 1.87721 A30 1.91063 -0.00793 0.00000 -0.01770 -0.01783 1.89280 D1 0.00072 -0.00002 0.00000 -0.00413 -0.00423 -0.00352 D2 -3.14120 -0.00003 0.00000 -0.00860 -0.00937 3.13261 D3 3.14093 0.00001 0.00000 0.00293 0.00345 -3.13881 D4 -0.00099 0.00000 0.00000 -0.00154 -0.00169 -0.00268 D5 2.12085 0.00422 0.00000 -0.08591 -0.08681 2.03404 D6 -2.11956 -0.00427 0.00000 -0.10068 -0.10116 -2.22072 D7 0.00056 -0.00002 0.00000 -0.09374 -0.09473 -0.09417 D8 -1.02212 0.00425 0.00000 -0.07883 -0.07924 -1.10136 D9 1.02065 -0.00423 0.00000 -0.09360 -0.09358 0.92707 D10 3.14078 0.00001 0.00000 -0.08667 -0.08716 3.05361 D11 0.00060 0.00000 0.00000 0.03546 0.03629 0.03688 D12 2.12069 0.00427 0.00000 0.04395 0.04457 2.16526 D13 -2.11962 -0.00425 0.00000 0.02914 0.02985 -2.08977 D14 -3.14132 -0.00001 0.00000 0.03099 0.03124 -3.11008 D15 -1.02123 0.00426 0.00000 0.03949 0.03953 -0.98170 D16 1.02165 -0.00426 0.00000 0.02467 0.02481 1.04645 D17 -2.12000 -0.00156 0.00000 0.15074 0.15057 -1.96943 D18 2.12063 0.00159 0.00000 0.16259 0.16214 2.28277 D19 0.00026 0.00002 0.00000 0.15507 0.15418 0.15444 D20 2.04296 -0.00257 0.00000 0.14964 0.14992 2.19288 D21 0.00040 0.00058 0.00000 0.16150 0.16149 0.16189 D22 -2.11997 -0.00099 0.00000 0.15398 0.15353 -1.96644 D23 0.00040 -0.00059 0.00000 0.15728 0.15710 0.15750 D24 -2.04216 0.00256 0.00000 0.16914 0.16867 -1.87349 D25 2.12065 0.00099 0.00000 0.16162 0.16071 2.28136 D26 -2.12099 -0.00148 0.00000 -0.12698 -0.12651 -2.24750 D27 2.11945 0.00152 0.00000 -0.11512 -0.11484 2.00461 D28 -0.00066 0.00002 0.00000 -0.12113 -0.12102 -0.12168 D29 -0.00072 0.00000 0.00000 -0.12259 -0.12265 -0.12337 D30 -2.04346 0.00301 0.00000 -0.11073 -0.11098 -2.15444 D31 2.11961 0.00150 0.00000 -0.11674 -0.11716 2.00246 D32 2.04203 -0.00300 0.00000 -0.13444 -0.13422 1.90782 D33 -0.00070 0.00001 0.00000 -0.12259 -0.12255 -0.12325 D34 -2.12081 -0.00150 0.00000 -0.12859 -0.12873 -2.24954 D35 0.00023 0.00001 0.00000 0.02588 0.02671 0.02694 D36 -2.12018 -0.00099 0.00000 0.02029 0.02097 -2.09921 D37 2.12051 0.00098 0.00000 0.02791 0.02842 2.14893 D38 2.12044 0.00159 0.00000 0.03120 0.03144 2.15188 D39 0.00003 0.00060 0.00000 0.02562 0.02570 0.02573 D40 -2.04246 0.00257 0.00000 0.03324 0.03315 -2.00931 D41 -2.12021 -0.00156 0.00000 0.01934 0.01977 -2.10044 D42 2.04257 -0.00255 0.00000 0.01376 0.01403 2.05660 D43 0.00008 -0.00058 0.00000 0.02138 0.02148 0.02156 Item Value Threshold Converged? Maximum Force 0.162974 0.000450 NO RMS Force 0.036892 0.000300 NO Maximum Displacement 0.298252 0.001800 NO RMS Displacement 0.079076 0.001200 NO Predicted change in Energy=-6.992594D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.242223 -1.451532 -1.296584 2 6 0 1.921757 -0.274853 -1.282022 3 1 0 1.790250 -2.399172 -1.272838 4 1 0 3.016023 -0.276852 -1.243229 5 6 0 -0.198150 -1.499019 -1.350648 6 1 0 -0.465064 -1.985073 -2.291795 7 1 0 -0.535267 -2.131863 -0.527502 8 6 0 -0.941937 -0.247128 -1.270201 9 1 0 -1.487202 -0.256510 -0.325299 10 1 0 -1.664195 -0.247318 -2.086979 11 6 0 -0.214505 1.016479 -1.334610 12 1 0 -0.536904 1.616492 -0.482966 13 1 0 -0.522739 1.521472 -2.250984 14 6 0 1.244218 0.998312 -1.323022 15 1 0 1.572682 1.567949 -0.451296 16 1 0 1.587240 1.514277 -2.222343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358879 0.000000 3 H 1.094952 2.128405 0.000000 4 H 2.128165 1.094955 2.451048 0.000000 5 C 1.442170 2.448938 2.184049 3.440369 0.000000 6 H 2.046934 3.105061 2.509221 4.016898 1.092360 7 H 2.052757 3.170923 2.456626 4.070011 1.091654 8 C 2.494361 2.863853 3.477952 3.958163 1.458396 9 H 3.133884 3.540714 4.028712 4.595872 2.063206 10 H 3.243781 3.675291 4.150481 4.755757 2.063547 11 C 2.866108 2.496782 3.961001 3.481001 2.515602 12 H 3.638686 3.203232 4.707983 4.097077 3.251774 13 H 3.586743 3.184531 4.655979 4.095410 3.168490 14 C 2.449987 1.442807 3.441449 2.184423 2.884068 15 H 3.152932 2.051312 4.057132 2.472586 3.653898 16 H 3.126034 2.048680 4.032103 2.491631 3.609352 6 7 8 9 10 6 H 0.000000 7 H 1.771781 0.000000 8 C 2.071597 2.066206 0.000000 9 H 2.810658 2.112821 1.090982 0.000000 10 H 2.121240 2.694059 1.090313 1.770573 0.000000 11 C 3.160427 3.265940 1.459455 2.063726 2.065150 12 H 4.030918 3.748620 2.063219 2.106197 2.705076 13 H 3.507257 4.039481 2.065335 2.792789 2.111501 14 C 3.572220 3.687467 2.516582 3.167125 3.254856 15 H 4.490413 4.258857 3.207557 3.564746 4.055617 16 H 4.057367 4.546632 3.225811 4.023264 3.700456 11 12 13 14 15 11 C 0.000000 12 H 1.090530 0.000000 13 H 1.090765 1.770627 0.000000 14 C 1.458882 2.064034 2.063237 0.000000 15 H 2.068430 2.110382 2.762577 1.091917 0.000000 16 H 2.069338 2.747339 2.110186 1.092090 1.771920 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691481 1.292025 -0.007537 2 6 0 0.667276 1.304200 -0.020964 3 1 0 -1.246446 2.235730 -0.026430 4 1 0 1.204348 2.257819 -0.053991 5 6 0 -1.442049 0.061443 0.039039 6 1 0 -1.997263 0.063170 0.979776 7 1 0 -2.158207 0.084230 -0.784554 8 6 0 -0.718573 -1.201862 -0.047921 9 1 0 -0.994468 -1.666529 -0.995660 10 1 0 -1.074996 -1.834979 0.765041 11 6 0 0.739367 -1.191241 0.017693 12 1 0 1.103541 -1.762499 -0.836881 13 1 0 1.026423 -1.713297 0.931381 14 6 0 1.441792 0.087398 0.013824 15 1 0 2.100006 0.097702 -0.857342 16 1 0 2.059068 0.126872 0.913865 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8695504 4.8109612 2.5780795 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 148.4082593720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 1\TS\Product_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.001359 0.000394 -0.004226 Ang= -0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.286369971541E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 1.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.060875732 0.023101184 0.002676440 2 6 0.010093059 -0.063873440 0.000965616 3 1 -0.003113807 0.001348278 0.000022516 4 1 -0.002727421 0.002084500 -0.000069661 5 6 0.000116690 -0.048161071 -0.004745912 6 1 -0.005129909 -0.013388708 -0.011795234 7 1 -0.006194607 -0.015545799 0.008574026 8 6 -0.045301153 -0.000031332 0.006568231 9 1 -0.014596494 -0.000238953 0.011282663 10 1 -0.017129277 -0.000090644 -0.007652270 11 6 -0.022650629 0.039290864 -0.004044699 12 1 -0.008086173 0.014534828 0.008536765 13 1 -0.007672274 0.013176495 -0.010413940 14 6 0.041900856 0.023512485 0.000658074 15 1 0.009801200 0.012388961 0.009922394 16 1 0.009814206 0.011892352 -0.010485008 ------------------------------------------------------------------- Cartesian Forces: Max 0.063873440 RMS 0.020437351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076207046 RMS 0.017189089 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.21D-02 DEPred=-6.99D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 7.12D-01 DXNew= 5.0454D-01 2.1357D+00 Trust test= 1.03D+00 RLast= 7.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00141 -0.00128 0.00416 0.01932 0.01967 Eigenvalues --- 0.03152 0.03256 0.03417 0.03714 0.03738 Eigenvalues --- 0.03749 0.03988 0.04315 0.08782 0.10119 Eigenvalues --- 0.10202 0.10552 0.10590 0.10857 0.10891 Eigenvalues --- 0.11050 0.12364 0.13703 0.16463 0.18044 Eigenvalues --- 0.18297 0.26109 0.27182 0.29117 0.29179 Eigenvalues --- 0.29200 0.29292 0.29764 0.29947 0.31114 Eigenvalues --- 0.31549 0.53381 0.61206 0.61772 0.69814 Eigenvalues --- 0.70424 0.71066 RFO step: Lambda=-2.45508411D-02 EMin=-1.40524890D-03 Quartic linear search produced a step of 1.18695. Iteration 1 RMS(Cart)= 0.10964405 RMS(Int)= 0.09913132 Iteration 2 RMS(Cart)= 0.08319145 RMS(Int)= 0.01438878 Iteration 3 RMS(Cart)= 0.01239557 RMS(Int)= 0.00583301 Iteration 4 RMS(Cart)= 0.00018992 RMS(Int)= 0.00583012 Iteration 5 RMS(Cart)= 0.00000027 RMS(Int)= 0.00583012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56791 -0.01433 -0.08037 0.02074 -0.05540 2.51251 R2 2.06916 -0.00272 -0.01055 0.00241 -0.00814 2.06102 R3 2.72531 0.05100 0.10544 -0.02388 0.07918 2.80449 R4 2.06917 -0.00273 -0.01060 0.00262 -0.00798 2.06119 R5 2.72651 0.05045 0.10627 -0.02221 0.09107 2.81758 R6 2.06426 0.01737 0.05015 -0.00909 0.04106 2.10532 R7 2.06293 0.01739 0.04857 -0.01024 0.03833 2.10126 R8 2.75597 0.07621 0.14258 -0.03702 0.09898 2.85495 R9 2.06166 0.01707 0.04706 -0.00766 0.03940 2.10106 R10 2.06039 0.01708 0.04556 -0.00851 0.03705 2.09745 R11 2.75797 0.07561 0.14426 -0.03635 0.10347 2.86144 R12 2.06080 0.01705 0.04605 -0.00822 0.03783 2.09863 R13 2.06125 0.01702 0.04658 -0.00825 0.03833 2.09958 R14 2.75689 0.07609 0.14368 -0.03480 0.11160 2.86849 R15 2.06342 0.01733 0.04916 -0.00987 0.03928 2.10271 R16 2.06375 0.01734 0.04955 -0.00941 0.04014 2.10389 A1 2.09313 -0.00520 -0.00172 0.02917 0.03454 2.12767 A2 2.12747 0.01457 0.03907 -0.00644 0.01822 2.14569 A3 2.06258 -0.00937 -0.03737 -0.02279 -0.05305 2.00953 A4 2.09273 -0.00518 -0.00225 0.02816 0.02836 2.12109 A5 2.12818 0.01466 0.04023 -0.00338 0.03181 2.15999 A6 2.06226 -0.00948 -0.03799 -0.02481 -0.06030 2.00196 A7 1.86606 0.00099 0.00293 0.00788 0.01655 1.88261 A8 1.87470 0.00105 0.01280 0.01590 0.03936 1.91406 A9 2.07035 -0.00582 -0.02851 -0.01750 -0.07009 2.00026 A10 1.89257 -0.00489 -0.02144 -0.02955 -0.05424 1.83833 A11 1.88059 0.00439 0.02004 0.01525 0.04263 1.92322 A12 1.87396 0.00392 0.01256 0.00508 0.02453 1.89849 A13 1.87055 0.00335 0.00819 0.00793 0.02384 1.89440 A14 1.87169 0.00352 0.00981 0.00594 0.02360 1.89529 A15 2.07896 -0.00895 -0.01832 0.00153 -0.04211 2.03686 A16 1.89414 -0.00514 -0.01958 -0.03216 -0.05530 1.83884 A17 1.87002 0.00346 0.00759 0.00688 0.01971 1.88973 A18 1.87262 0.00353 0.01041 0.00533 0.02611 1.89874 A19 1.86978 0.00321 0.00747 0.00289 0.01563 1.88541 A20 1.87242 0.00379 0.01006 0.00717 0.02362 1.89604 A21 2.07972 -0.00900 -0.01751 0.00482 -0.03167 2.04806 A22 1.89422 -0.00516 -0.01948 -0.03233 -0.05443 1.83979 A23 1.87156 0.00349 0.00928 0.00517 0.02035 1.89191 A24 1.87024 0.00344 0.00826 0.00751 0.02150 1.89175 A25 2.07232 -0.00558 -0.02608 -0.01081 -0.04248 2.02984 A26 1.87172 0.00118 0.00917 0.01116 0.02316 1.89487 A27 1.86796 0.00063 0.00501 0.00798 0.01459 1.88255 A28 1.87615 0.00401 0.01519 0.00970 0.02582 1.90197 A29 1.87721 0.00428 0.01615 0.00805 0.02692 1.90413 A30 1.89280 -0.00487 -0.02117 -0.02943 -0.05150 1.84130 D1 -0.00352 -0.00009 -0.00502 -0.00786 -0.01264 -0.01616 D2 3.13261 -0.00053 -0.01112 -0.01486 -0.02683 3.10579 D3 -3.13881 0.00018 0.00409 0.00239 0.00875 -3.13006 D4 -0.00268 -0.00026 -0.00201 -0.00461 -0.00543 -0.00811 D5 2.03404 0.00187 -0.10304 -0.12990 -0.23659 1.79745 D6 -2.22072 -0.00278 -0.12007 -0.15235 -0.27160 -2.49232 D7 -0.09417 -0.00076 -0.11244 -0.14462 -0.25736 -0.35153 D8 -1.10136 0.00212 -0.09405 -0.12000 -0.21682 -1.31817 D9 0.92707 -0.00253 -0.11108 -0.14244 -0.25182 0.67525 D10 3.05361 -0.00051 -0.10346 -0.13471 -0.23758 2.81603 D11 0.03688 0.00046 0.04307 0.03632 0.08121 0.11809 D12 2.16526 0.00288 0.05290 0.05106 0.10438 2.26963 D13 -2.08977 -0.00187 0.03543 0.02646 0.06336 -2.02641 D14 -3.11008 0.00004 0.03708 0.02960 0.06815 -3.04193 D15 -0.98170 0.00246 0.04692 0.04434 0.09131 -0.89039 D16 1.04645 -0.00229 0.02945 0.01974 0.05030 1.09675 D17 -1.96943 -0.00104 0.17871 0.24304 0.42030 -1.54913 D18 2.28277 0.00149 0.19245 0.27341 0.46073 2.74350 D19 0.15444 0.00011 0.18300 0.26009 0.43637 0.59081 D20 2.19288 -0.00192 0.17795 0.23213 0.41419 2.60707 D21 0.16189 0.00062 0.19168 0.26251 0.45462 0.61651 D22 -1.96644 -0.00076 0.18223 0.24918 0.43026 -1.53618 D23 0.15750 -0.00047 0.18647 0.25623 0.44255 0.60005 D24 -1.87349 0.00206 0.20020 0.28660 0.48298 -1.39051 D25 2.28136 0.00068 0.19075 0.27328 0.45862 2.73999 D26 -2.24750 -0.00119 -0.15016 -0.24413 -0.39137 -2.63887 D27 2.00461 0.00131 -0.13631 -0.21166 -0.34774 1.65688 D28 -0.12168 -0.00014 -0.14364 -0.23130 -0.37364 -0.49532 D29 -0.12337 -0.00008 -0.14558 -0.22657 -0.37315 -0.49652 D30 -2.15444 0.00241 -0.13172 -0.19409 -0.32951 -2.48395 D31 2.00246 0.00097 -0.13906 -0.21374 -0.35542 1.64704 D32 1.90782 -0.00255 -0.15931 -0.25777 -0.41442 1.49340 D33 -0.12325 -0.00006 -0.14546 -0.22529 -0.37078 -0.49403 D34 -2.24954 -0.00150 -0.15279 -0.24493 -0.39669 -2.64623 D35 0.02694 0.00073 0.03171 0.08296 0.11559 0.14253 D36 -2.09921 -0.00025 0.02489 0.06750 0.09389 -2.00532 D37 2.14893 0.00120 0.03373 0.09276 0.12680 2.27573 D38 2.15188 0.00163 0.03732 0.09467 0.13088 2.28276 D39 0.02573 0.00065 0.03051 0.07920 0.10918 0.13491 D40 -2.00931 0.00210 0.03935 0.10446 0.14209 -1.86722 D41 -2.10044 -0.00090 0.02347 0.06351 0.08859 -2.01184 D42 2.05660 -0.00188 0.01666 0.04804 0.06689 2.12349 D43 0.02156 -0.00043 0.02550 0.07330 0.09980 0.12135 Item Value Threshold Converged? Maximum Force 0.076207 0.000450 NO RMS Force 0.017189 0.000300 NO Maximum Displacement 0.742121 0.001800 NO RMS Displacement 0.186511 0.001200 NO Predicted change in Energy=-2.540937D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259398 -1.458063 -1.251749 2 6 0 1.923359 -0.307755 -1.191036 3 1 0 1.765734 -2.420783 -1.172395 4 1 0 3.003774 -0.279871 -1.043977 5 6 0 -0.207373 -1.532888 -1.464932 6 1 0 -0.384202 -1.820734 -2.526567 7 1 0 -0.631473 -2.364223 -0.860424 8 6 0 -0.956272 -0.262322 -1.137439 9 1 0 -1.239248 -0.285807 -0.062478 10 1 0 -1.916410 -0.263951 -1.694266 11 6 0 -0.236324 1.041499 -1.410498 12 1 0 -0.615043 1.799972 -0.693138 13 1 0 -0.536616 1.409259 -2.414991 14 6 0 1.279863 1.029109 -1.338637 15 1 0 1.607321 1.675164 -0.493950 16 1 0 1.691941 1.507055 -2.255844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329563 0.000000 3 H 1.090643 2.118980 0.000000 4 H 2.115219 1.090734 2.476436 0.000000 5 C 1.484070 2.473053 2.183365 3.472567 0.000000 6 H 2.111424 3.065548 2.610759 4.006334 1.114088 7 H 2.132992 3.296290 2.418083 4.194429 1.111939 8 C 2.520329 2.880488 3.474117 3.961188 1.510775 9 H 3.005291 3.358006 3.849668 4.355067 2.141694 10 H 3.421620 3.872853 4.299122 4.962998 2.140935 11 C 2.917224 2.555951 4.006535 3.518323 2.575125 12 H 3.800048 3.336750 4.869553 4.188636 3.445260 13 H 3.577755 3.240013 4.638327 4.155383 3.109219 14 C 2.488773 1.490999 3.487901 2.184519 2.965072 15 H 3.242287 2.125507 4.154776 2.464706 3.811499 16 H 3.160257 2.116816 4.075195 2.526388 3.670721 6 7 8 9 10 6 H 0.000000 7 H 1.769902 0.000000 8 C 2.164622 2.144812 0.000000 9 H 3.026357 2.307795 1.111831 0.000000 10 H 2.337512 2.599518 1.109921 1.766849 0.000000 11 C 3.075688 3.472414 1.514210 2.141204 2.146488 12 H 4.065005 4.167586 2.137030 2.266680 2.637346 13 H 3.235512 4.082259 2.145328 2.983497 2.285369 14 C 3.507406 3.923849 2.590091 3.115045 3.466214 15 H 4.507661 4.632834 3.277185 3.483466 4.197334 16 H 3.931647 4.725700 3.375582 4.076405 4.058575 11 12 13 14 15 11 C 0.000000 12 H 1.110548 0.000000 13 H 1.111048 1.767367 0.000000 14 C 1.517940 2.145127 2.145378 0.000000 15 H 2.154210 2.234760 2.890946 1.112705 0.000000 16 H 2.156284 2.801789 2.236372 1.113332 1.771917 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.773978 1.258294 -0.027405 2 6 0 0.550429 1.362073 -0.081388 3 1 0 -1.423681 2.132069 -0.089899 4 1 0 1.042302 2.327628 -0.205739 5 6 0 -1.475141 -0.036888 0.155182 6 1 0 -1.814701 -0.095332 1.214651 7 1 0 -2.406049 -0.047460 -0.452853 8 6 0 -0.651026 -1.253371 -0.196163 9 1 0 -0.790688 -1.474977 -1.276696 10 1 0 -1.068699 -2.130727 0.340232 11 6 0 0.834895 -1.172625 0.083751 12 1 0 1.358112 -1.825788 -0.646275 13 1 0 1.033672 -1.624054 1.079305 14 6 0 1.478228 0.201671 0.044053 15 1 0 2.205194 0.236663 -0.797618 16 1 0 2.084101 0.347057 0.966706 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6927437 4.5720249 2.4898632 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3462786887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 1\TS\Product_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999397 -0.003829 0.001111 -0.034504 Ang= -3.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.608183471797E-04 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005445458 -0.006911604 0.001133944 2 6 0.006800450 0.002308245 0.000205004 3 1 0.000117796 0.000449332 0.000800370 4 1 -0.000164117 0.000213752 0.000237027 5 6 -0.001434184 -0.014418351 -0.006908648 6 1 -0.000393667 0.000189159 -0.000445532 7 1 -0.000020645 -0.001092531 -0.000579989 8 6 -0.014360306 0.000529326 0.009711468 9 1 -0.000052870 -0.000466187 0.000791429 10 1 -0.001522303 0.000407403 0.000711446 11 6 -0.006350556 0.012338671 -0.007135062 12 1 -0.000889191 0.001357054 -0.000772559 13 1 -0.000161854 0.000258204 -0.000372902 14 6 0.011612747 0.004261041 0.002451498 15 1 0.000919022 0.000002737 -0.000122406 16 1 0.000454219 0.000573750 0.000294910 ------------------------------------------------------------------- Cartesian Forces: Max 0.014418351 RMS 0.004793657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017083813 RMS 0.003423640 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.86D-02 DEPred=-2.54D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.91D+00 DXNew= 8.4853D-01 5.7325D+00 Trust test= 1.12D+00 RLast= 1.91D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00154 -0.00130 0.00415 0.01930 0.01964 Eigenvalues --- 0.03148 0.03253 0.03432 0.03712 0.03727 Eigenvalues --- 0.03805 0.03953 0.04302 0.08775 0.10115 Eigenvalues --- 0.10196 0.10568 0.10573 0.10844 0.10911 Eigenvalues --- 0.11043 0.12350 0.13694 0.16126 0.17018 Eigenvalues --- 0.17589 0.26013 0.27121 0.29113 0.29178 Eigenvalues --- 0.29200 0.29292 0.29758 0.30137 0.31136 Eigenvalues --- 0.31440 0.47582 0.56533 0.60728 0.61927 Eigenvalues --- 0.69094 0.70164 RFO step: Lambda=-4.82212993D-03 EMin=-1.54113862D-03 Quartic linear search produced a step of 0.31984. Iteration 1 RMS(Cart)= 0.10123092 RMS(Int)= 0.06959103 Iteration 2 RMS(Cart)= 0.06849092 RMS(Int)= 0.00677431 Iteration 3 RMS(Cart)= 0.00325993 RMS(Int)= 0.00626583 Iteration 4 RMS(Cart)= 0.00000599 RMS(Int)= 0.00626583 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00626583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51251 0.00906 -0.01772 0.04055 0.02936 2.54187 R2 2.06102 -0.00028 -0.00260 -0.00118 -0.00378 2.05724 R3 2.80449 0.01044 0.02532 -0.00925 0.01649 2.82097 R4 2.06119 -0.00013 -0.00255 0.00018 -0.00237 2.05882 R5 2.81758 0.00562 0.02913 -0.01110 0.02461 2.84219 R6 2.10532 0.00044 0.01313 -0.01539 -0.00225 2.10307 R7 2.10126 0.00051 0.01226 -0.01404 -0.00178 2.09948 R8 2.85495 0.01708 0.03166 -0.01298 0.01297 2.86792 R9 2.10106 0.00079 0.01260 -0.01496 -0.00236 2.09869 R10 2.09745 0.00096 0.01185 -0.01278 -0.00093 2.09652 R11 2.86144 0.01629 0.03309 -0.01645 0.01005 2.87149 R12 2.09863 0.00073 0.01210 -0.01340 -0.00130 2.09733 R13 2.09958 0.00047 0.01226 -0.01484 -0.00258 2.09699 R14 2.86849 0.01515 0.03570 -0.01103 0.02426 2.89275 R15 2.10271 0.00018 0.01256 -0.01426 -0.00170 2.10101 R16 2.10389 0.00017 0.01284 -0.01355 -0.00071 2.10319 A1 2.12767 -0.00110 0.01105 -0.00861 0.00742 2.13509 A2 2.14569 0.00134 0.00583 -0.01585 -0.02000 2.12568 A3 2.00953 -0.00024 -0.01697 0.02481 0.01277 2.02229 A4 2.12109 -0.00060 0.00907 -0.00785 0.00310 2.12419 A5 2.15999 0.00163 0.01017 -0.01022 -0.00383 2.15616 A6 2.00196 -0.00103 -0.01929 0.01813 0.00074 2.00270 A7 1.88261 0.00083 0.00529 0.01260 0.02299 1.90560 A8 1.91406 -0.00005 0.01259 -0.00224 0.01889 1.93295 A9 2.00026 -0.00120 -0.02242 -0.01741 -0.06071 1.93955 A10 1.83833 -0.00043 -0.01735 0.01390 -0.00655 1.83178 A11 1.92322 0.00022 0.01364 -0.00241 0.01593 1.93915 A12 1.89849 0.00069 0.00785 -0.00174 0.01364 1.91213 A13 1.89440 0.00057 0.00763 0.00858 0.02445 1.91885 A14 1.89529 0.00068 0.00755 0.00492 0.02238 1.91767 A15 2.03686 -0.00182 -0.01347 -0.03610 -0.07885 1.95801 A16 1.83884 -0.00059 -0.01769 0.01208 -0.01041 1.82844 A17 1.88973 0.00095 0.00630 0.01658 0.03023 1.91996 A18 1.89874 0.00030 0.00835 -0.00134 0.01783 1.91657 A19 1.88541 0.00027 0.00500 0.00333 0.01682 1.90223 A20 1.89604 0.00071 0.00755 0.00700 0.02099 1.91703 A21 2.04806 -0.00130 -0.01013 -0.02691 -0.06092 1.98713 A22 1.83979 -0.00066 -0.01741 0.00843 -0.01272 1.82707 A23 1.89191 0.00017 0.00651 0.00211 0.01691 1.90881 A24 1.89175 0.00083 0.00688 0.00952 0.02292 1.91466 A25 2.02984 0.00061 -0.01359 0.00053 -0.02418 2.00566 A26 1.89487 -0.00024 0.00741 -0.00183 0.00804 1.90291 A27 1.88255 -0.00062 0.00467 0.00028 0.00979 1.89234 A28 1.90197 0.00029 0.00826 0.00271 0.01493 1.91689 A29 1.90413 0.00022 0.00861 -0.01091 0.00022 1.90435 A30 1.84130 -0.00037 -0.01647 0.01033 -0.00760 1.83370 D1 -0.01616 0.00001 -0.00404 -0.00790 -0.01154 -0.02770 D2 3.10579 -0.00027 -0.00858 -0.00395 -0.01043 3.09535 D3 -3.13006 -0.00007 0.00280 -0.02471 -0.02191 3.13122 D4 -0.00811 -0.00035 -0.00174 -0.02076 -0.02080 -0.02891 D5 1.79745 -0.00047 -0.07567 -0.05082 -0.12806 1.66940 D6 -2.49232 -0.00056 -0.08687 -0.02881 -0.11287 -2.60519 D7 -0.35153 -0.00056 -0.08231 -0.04534 -0.12407 -0.47560 D8 -1.31817 -0.00053 -0.06935 -0.06615 -0.13776 -1.45593 D9 0.67525 -0.00062 -0.08054 -0.04414 -0.12257 0.55267 D10 2.81603 -0.00062 -0.07599 -0.06067 -0.13377 2.68226 D11 0.11809 0.00027 0.02597 -0.05858 -0.03410 0.08399 D12 2.26963 0.00090 0.03338 -0.05607 -0.02543 2.24420 D13 -2.02641 0.00004 0.02027 -0.04478 -0.02519 -2.05160 D14 -3.04193 0.00001 0.02180 -0.05511 -0.03304 -3.07497 D15 -0.89039 0.00064 0.02921 -0.05261 -0.02437 -0.91476 D16 1.09675 -0.00022 0.01609 -0.04132 -0.02413 1.07263 D17 -1.54913 0.00032 0.13443 0.18886 0.32268 -1.22645 D18 2.74350 0.00038 0.14736 0.16767 0.30968 3.05318 D19 0.59081 0.00075 0.13957 0.19190 0.32515 0.91595 D20 2.60707 -0.00007 0.13247 0.18665 0.32410 2.93117 D21 0.61651 -0.00002 0.14540 0.16547 0.31111 0.92762 D22 -1.53618 0.00035 0.13761 0.18969 0.32658 -1.20960 D23 0.60005 -0.00006 0.14155 0.17231 0.31514 0.91519 D24 -1.39051 -0.00001 0.15448 0.15113 0.30215 -1.08836 D25 2.73999 0.00036 0.14669 0.17535 0.31761 3.05760 D26 -2.63887 -0.00065 -0.12518 -0.25512 -0.37630 -3.01517 D27 1.65688 -0.00038 -0.11122 -0.27023 -0.38116 1.27572 D28 -0.49532 -0.00113 -0.11951 -0.26895 -0.38381 -0.87912 D29 -0.49652 -0.00042 -0.11935 -0.25613 -0.37687 -0.87339 D30 -2.48395 -0.00015 -0.10539 -0.27124 -0.38174 -2.86569 D31 1.64704 -0.00091 -0.11368 -0.26996 -0.38438 1.26266 D32 1.49340 -0.00047 -0.13255 -0.23402 -0.36323 1.13017 D33 -0.49403 -0.00020 -0.11859 -0.24913 -0.36810 -0.86213 D34 -2.64623 -0.00095 -0.12688 -0.24785 -0.37074 -3.01697 D35 0.14253 0.00102 0.03697 0.19987 0.23328 0.37582 D36 -2.00532 0.00066 0.03003 0.19972 0.22836 -1.77696 D37 2.27573 0.00082 0.04056 0.19187 0.22919 2.50492 D38 2.28276 0.00059 0.04186 0.18654 0.22548 2.50824 D39 0.13491 0.00023 0.03492 0.18639 0.22055 0.35547 D40 -1.86722 0.00038 0.04545 0.17854 0.22138 -1.64584 D41 -2.01184 0.00033 0.02833 0.20236 0.23154 -1.78031 D42 2.12349 -0.00004 0.02139 0.20221 0.22661 2.35010 D43 0.12135 0.00012 0.03192 0.19436 0.22744 0.34879 Item Value Threshold Converged? Maximum Force 0.017084 0.000450 NO RMS Force 0.003424 0.000300 NO Maximum Displacement 0.717526 0.001800 NO RMS Displacement 0.162314 0.001200 NO Predicted change in Energy=-6.646231D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.239185 -1.471682 -1.262815 2 6 0 1.908375 -0.311262 -1.140736 3 1 0 1.731646 -2.439139 -1.181261 4 1 0 2.976607 -0.285924 -0.928115 5 6 0 -0.226961 -1.508541 -1.541197 6 1 0 -0.388455 -1.625484 -2.636085 7 1 0 -0.691690 -2.408724 -1.085118 8 6 0 -0.914734 -0.261157 -1.017522 9 1 0 -0.929535 -0.274633 0.092878 10 1 0 -1.983641 -0.266942 -1.314567 11 6 0 -0.249367 1.011880 -1.513130 12 1 0 -0.707040 1.882393 -0.998808 13 1 0 -0.482630 1.165173 -2.587133 14 6 0 1.267000 1.039152 -1.305361 15 1 0 1.515545 1.668478 -0.423155 16 1 0 1.744127 1.552072 -2.170196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345099 0.000000 3 H 1.088642 2.135588 0.000000 4 H 2.129948 1.089481 2.500069 0.000000 5 C 1.492796 2.480626 2.198114 3.483318 0.000000 6 H 2.135120 3.039519 2.696920 4.004400 1.112895 7 H 2.153580 3.341075 2.425433 4.241148 1.110996 8 C 2.482922 2.826240 3.431288 3.892446 1.517640 9 H 2.823858 3.094652 3.659289 4.037387 2.164795 10 H 3.441029 3.896147 4.305759 4.975315 2.163065 11 C 2.906291 2.558365 3.993004 3.526109 2.520677 12 H 3.886812 3.416527 4.965492 4.275026 3.467433 13 H 3.416353 3.160511 4.457641 4.101749 2.882377 14 C 2.511348 1.504022 3.511382 2.195654 2.962816 15 H 3.262209 2.142103 4.182576 2.491861 3.792070 16 H 3.197091 2.135129 4.111923 2.537715 3.694343 6 7 8 9 10 6 H 0.000000 7 H 1.763779 0.000000 8 C 2.181307 2.160176 0.000000 9 H 3.092701 2.449202 1.110580 0.000000 10 H 2.477228 2.511775 1.109428 1.758436 0.000000 11 C 2.869854 3.475540 1.519527 2.167257 2.163913 12 H 3.884246 4.292012 2.153670 2.427765 2.519733 13 H 2.792674 3.882332 2.164442 3.074935 2.433806 14 C 3.407586 3.971502 2.556094 2.916482 3.503232 15 H 4.401415 4.683339 3.159592 3.165499 4.096922 16 H 3.855103 4.774778 3.418478 3.950546 4.235229 11 12 13 14 15 11 C 0.000000 12 H 1.109858 0.000000 13 H 1.109682 1.757140 0.000000 14 C 1.530778 2.168378 2.172563 0.000000 15 H 2.175794 2.305867 2.988113 1.111806 0.000000 16 H 2.167386 2.736691 2.298255 1.112958 1.765772 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.848637 1.211350 -0.006528 2 6 0 0.481932 1.379541 -0.109444 3 1 0 -1.547134 2.044207 -0.066465 4 1 0 0.923333 2.360201 -0.283919 5 6 0 -1.456241 -0.133328 0.219517 6 1 0 -1.637881 -0.274162 1.308419 7 1 0 -2.461680 -0.194759 -0.249132 8 6 0 -0.569857 -1.234109 -0.333508 9 1 0 -0.576821 -1.204210 -1.443664 10 1 0 -0.994364 -2.225914 -0.074768 11 6 0 0.856712 -1.134587 0.180264 12 1 0 1.485480 -1.877130 -0.353649 13 1 0 0.896236 -1.446003 1.244618 14 6 0 1.474327 0.257615 0.026617 15 1 0 2.159635 0.271686 -0.848750 16 1 0 2.123782 0.467190 0.905800 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7178133 4.5504578 2.5417290 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4461563055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 1\TS\Product_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999708 -0.005046 0.002690 -0.023495 Ang= -2.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.397886508782E-02 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010101975 0.008743317 0.000550333 2 6 -0.004987117 -0.006968077 -0.002654846 3 1 -0.000001490 0.001427381 0.000848238 4 1 -0.001040300 -0.000103157 -0.000229160 5 6 -0.000356567 -0.011261581 -0.003165330 6 1 0.000203205 0.001274123 0.000550190 7 1 0.001016253 -0.000034037 -0.000167758 8 6 -0.012138644 0.001605671 0.005942345 9 1 0.001699405 -0.000130620 -0.000309157 10 1 0.000066307 0.000297659 -0.000251053 11 6 -0.002406582 0.009628850 -0.003675804 12 1 0.000553424 0.000275520 -0.000266906 13 1 0.000970209 -0.001637808 0.000101957 14 6 0.006779520 -0.001069023 0.002029359 15 1 -0.000418120 -0.001469351 -0.000050952 16 1 -0.000041477 -0.000578867 0.000748544 ------------------------------------------------------------------- Cartesian Forces: Max 0.012138644 RMS 0.003984680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010327645 RMS 0.002114970 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.04D-03 DEPred=-6.65D-03 R= 6.08D-01 TightC=F SS= 1.41D+00 RLast= 1.66D+00 DXNew= 1.4270D+00 4.9933D+00 Trust test= 6.08D-01 RLast= 1.66D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00119 0.00140 0.00430 0.01942 0.01967 Eigenvalues --- 0.03147 0.03248 0.03447 0.03715 0.03729 Eigenvalues --- 0.03856 0.04143 0.04325 0.08753 0.10075 Eigenvalues --- 0.10165 0.10542 0.10559 0.10858 0.10900 Eigenvalues --- 0.11048 0.12321 0.13660 0.15191 0.15378 Eigenvalues --- 0.16983 0.26053 0.27092 0.29115 0.29177 Eigenvalues --- 0.29200 0.29292 0.29761 0.30502 0.31124 Eigenvalues --- 0.31312 0.54628 0.60227 0.61880 0.67619 Eigenvalues --- 0.70142 1.14568 RFO step: Lambda=-2.46489812D-03 EMin=-1.18912030D-03 Quartic linear search produced a step of 0.10042. Iteration 1 RMS(Cart)= 0.10442599 RMS(Int)= 0.02079819 Iteration 2 RMS(Cart)= 0.02080751 RMS(Int)= 0.00239086 Iteration 3 RMS(Cart)= 0.00032788 RMS(Int)= 0.00237183 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00237183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54187 -0.00980 0.00295 -0.01529 -0.01100 2.53087 R2 2.05724 -0.00121 -0.00038 -0.00304 -0.00342 2.05382 R3 2.82097 0.00509 0.00166 0.02297 0.02646 2.84743 R4 2.05882 -0.00107 -0.00024 -0.00120 -0.00144 2.05739 R5 2.84219 -0.00178 0.00247 -0.00437 -0.00224 2.83995 R6 2.10307 -0.00070 -0.00023 -0.00204 -0.00227 2.10080 R7 2.09948 -0.00047 -0.00018 -0.00412 -0.00430 2.09518 R8 2.86792 0.01033 0.00130 0.02968 0.03113 2.89905 R9 2.09869 -0.00033 -0.00024 -0.00165 -0.00189 2.09681 R10 2.09652 0.00000 -0.00009 -0.00402 -0.00411 2.09240 R11 2.87149 0.00825 0.00101 0.01687 0.01697 2.88846 R12 2.09733 -0.00014 -0.00013 -0.00367 -0.00380 2.09352 R13 2.09699 -0.00053 -0.00026 -0.00118 -0.00144 2.09555 R14 2.89275 0.00535 0.00244 0.00577 0.00633 2.89908 R15 2.10101 -0.00097 -0.00017 -0.00056 -0.00073 2.10028 R16 2.10319 -0.00087 -0.00007 -0.00245 -0.00252 2.10067 A1 2.13509 -0.00179 0.00074 -0.01246 -0.00975 2.12534 A2 2.12568 0.00194 -0.00201 0.02643 0.02010 2.14578 A3 2.02229 -0.00014 0.00128 -0.01356 -0.01030 2.01200 A4 2.12419 -0.00146 0.00031 -0.00122 0.00215 2.12633 A5 2.15616 0.00277 -0.00038 0.01136 0.00441 2.16057 A6 2.00270 -0.00131 0.00007 -0.00964 -0.00653 1.99618 A7 1.90560 0.00026 0.00231 -0.00787 -0.00401 1.90159 A8 1.93295 0.00020 0.00190 -0.00966 -0.00618 1.92676 A9 1.93955 -0.00135 -0.00610 0.02012 0.00893 1.94848 A10 1.83178 0.00018 -0.00066 0.01603 0.01469 1.84647 A11 1.93915 -0.00017 0.00160 -0.02372 -0.02108 1.91807 A12 1.91213 0.00098 0.00137 0.00427 0.00753 1.91966 A13 1.91885 0.00001 0.00246 -0.01064 -0.00722 1.91163 A14 1.91767 0.00136 0.00225 -0.00100 0.00438 1.92205 A15 1.95801 -0.00250 -0.00792 0.00314 -0.01170 1.94631 A16 1.82844 0.00014 -0.00104 0.02068 0.01853 1.84696 A17 1.91996 0.00012 0.00304 -0.01000 -0.00501 1.91494 A18 1.91657 0.00108 0.00179 -0.00115 0.00278 1.91935 A19 1.90223 0.00075 0.00169 0.01064 0.01533 1.91756 A20 1.91703 0.00100 0.00211 -0.00873 -0.00419 1.91285 A21 1.98713 -0.00256 -0.00612 -0.01293 -0.02814 1.95899 A22 1.82707 0.00006 -0.00128 0.01358 0.01086 1.83793 A23 1.90881 0.00080 0.00170 0.00035 0.00589 1.91470 A24 1.91466 0.00017 0.00230 -0.00054 0.00329 1.91796 A25 2.00566 0.00158 -0.00243 -0.00844 -0.02102 1.98464 A26 1.90291 -0.00026 0.00081 -0.00927 -0.00542 1.89750 A27 1.89234 -0.00139 0.00098 0.01098 0.01535 1.90769 A28 1.91689 -0.00050 0.00150 0.00859 0.01285 1.92974 A29 1.90435 -0.00003 0.00002 -0.00605 -0.00309 1.90127 A30 1.83370 0.00049 -0.00076 0.00549 0.00344 1.83714 D1 -0.02770 0.00002 -0.00116 0.00936 0.00849 -0.01921 D2 3.09535 -0.00011 -0.00105 0.04355 0.04318 3.13853 D3 3.13122 -0.00023 -0.00220 -0.02018 -0.02221 3.10901 D4 -0.02891 -0.00036 -0.00209 0.01401 0.01248 -0.01643 D5 1.66940 -0.00080 -0.01286 0.12512 0.11204 1.78143 D6 -2.60519 -0.00033 -0.01133 0.13448 0.12397 -2.48122 D7 -0.47560 0.00014 -0.01246 0.14707 0.13544 -0.34016 D8 -1.45593 -0.00102 -0.01383 0.09740 0.08319 -1.37274 D9 0.55267 -0.00054 -0.01231 0.10675 0.09513 0.64780 D10 2.68226 -0.00008 -0.01343 0.11934 0.10660 2.78886 D11 0.08399 -0.00005 -0.00342 -0.20819 -0.21155 -0.12755 D12 2.24420 0.00024 -0.00255 -0.21030 -0.21389 2.03031 D13 -2.05160 -0.00005 -0.00253 -0.20287 -0.20458 -2.25618 D14 -3.07497 -0.00018 -0.00332 -0.17609 -0.17911 3.02910 D15 -0.91476 0.00011 -0.00245 -0.17820 -0.18146 -1.09622 D16 1.07263 -0.00017 -0.00242 -0.17077 -0.17215 0.90048 D17 -1.22645 0.00029 0.03240 -0.10060 -0.06776 -1.29421 D18 3.05318 -0.00065 0.03110 -0.11893 -0.08848 2.96470 D19 0.91595 -0.00128 0.03265 -0.11891 -0.08710 0.82885 D20 2.93117 0.00102 0.03255 -0.08805 -0.05423 2.87695 D21 0.92762 0.00008 0.03124 -0.10638 -0.07495 0.85267 D22 -1.20960 -0.00055 0.03279 -0.10636 -0.07357 -1.28318 D23 0.91519 0.00032 0.03165 -0.09641 -0.06429 0.85090 D24 -1.08836 -0.00062 0.03034 -0.11474 -0.08501 -1.17337 D25 3.05760 -0.00125 0.03189 -0.11471 -0.08363 2.97396 D26 -3.01517 0.00135 -0.03779 -0.07444 -0.11024 -3.12541 D27 1.27572 0.00032 -0.03828 -0.09177 -0.12947 1.14625 D28 -0.87912 0.00117 -0.03854 -0.07499 -0.11086 -0.98999 D29 -0.87339 -0.00029 -0.03785 -0.09311 -0.13088 -1.00427 D30 -2.86569 -0.00132 -0.03833 -0.11045 -0.15011 -3.01580 D31 1.26266 -0.00046 -0.03860 -0.09366 -0.13151 1.13115 D32 1.13017 0.00055 -0.03648 -0.07449 -0.10979 1.02037 D33 -0.86213 -0.00047 -0.03696 -0.09183 -0.12902 -0.99115 D34 -3.01697 0.00038 -0.03723 -0.07504 -0.11042 -3.12739 D35 0.37582 0.00102 0.02343 0.22700 0.24917 0.62499 D36 -1.77696 0.00058 0.02293 0.23871 0.26172 -1.51524 D37 2.50492 0.00029 0.02301 0.23082 0.25225 2.75717 D38 2.50824 0.00080 0.02264 0.23207 0.25380 2.76204 D39 0.35547 0.00037 0.02215 0.24378 0.26634 0.62181 D40 -1.64584 0.00007 0.02223 0.23589 0.25688 -1.38897 D41 -1.78031 0.00142 0.02325 0.24819 0.27197 -1.50834 D42 2.35010 0.00098 0.02276 0.25991 0.28451 2.63461 D43 0.34879 0.00069 0.02284 0.25201 0.27504 0.62384 Item Value Threshold Converged? Maximum Force 0.010328 0.000450 NO RMS Force 0.002115 0.000300 NO Maximum Displacement 0.411378 0.001800 NO RMS Displacement 0.117333 0.001200 NO Predicted change in Energy=-2.649647D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.247310 -1.459430 -1.338293 2 6 0 1.915543 -0.305907 -1.209755 3 1 0 1.755918 -2.419835 -1.326309 4 1 0 2.994954 -0.280119 -1.070039 5 6 0 -0.250166 -1.526231 -1.491708 6 1 0 -0.495899 -1.706926 -2.560740 7 1 0 -0.656948 -2.395991 -0.937355 8 6 0 -0.926192 -0.235525 -1.011531 9 1 0 -0.911931 -0.199750 0.097382 10 1 0 -1.995238 -0.235353 -1.299882 11 6 0 -0.232911 1.004052 -1.576454 12 1 0 -0.731630 1.918838 -1.199940 13 1 0 -0.361346 1.032729 -2.677538 14 6 0 1.259535 1.046117 -1.223770 15 1 0 1.413375 1.527485 -0.233886 16 1 0 1.784057 1.701507 -1.952504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339280 0.000000 3 H 1.086832 2.123148 0.000000 4 H 2.125322 1.088721 2.485814 0.000000 5 C 1.506795 2.501796 2.202330 3.501629 0.000000 6 H 2.143457 3.098881 2.665097 4.055123 1.111695 7 H 2.159652 3.325712 2.444131 4.222666 1.108720 8 C 2.515716 2.849509 3.473328 3.921836 1.534113 9 H 2.882755 3.116806 3.751412 4.078367 2.173175 10 H 3.466115 3.912455 4.340949 4.995682 2.179092 11 C 2.883837 2.542895 3.967495 3.510650 2.531761 12 H 3.917658 3.457906 5.002795 4.328939 3.490765 13 H 3.254567 3.021681 4.269523 3.946184 2.822558 14 C 2.508193 1.502835 3.502818 2.189569 2.994656 15 H 3.188880 2.136778 4.109995 2.543221 3.697927 16 H 3.264487 2.144452 4.168737 2.484322 3.843005 6 7 8 9 10 6 H 0.000000 7 H 1.770911 0.000000 8 C 2.179500 2.178441 0.000000 9 H 3.083873 2.441141 1.109582 0.000000 10 H 2.450165 2.567256 1.107251 1.768380 0.000000 11 C 2.896098 3.485476 1.528505 2.170699 2.172191 12 H 3.879886 4.323457 2.171321 2.490777 2.499446 13 H 2.745442 3.856389 2.168663 3.085827 2.485070 14 C 3.528213 3.950069 2.542647 2.830705 3.498786 15 H 4.418257 4.491633 3.030925 2.915497 3.982786 16 H 4.145548 4.876322 3.461643 3.883962 4.296558 11 12 13 14 15 11 C 0.000000 12 H 1.107844 0.000000 13 H 1.108920 1.762271 0.000000 14 C 1.534129 2.174155 2.177355 0.000000 15 H 2.187860 2.384841 3.060368 1.111419 0.000000 16 H 2.167030 2.634819 2.361291 1.111626 1.766731 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726878 1.283748 0.033949 2 6 0 0.607401 1.334601 -0.069909 3 1 0 -1.336348 2.183557 0.024277 4 1 0 1.138747 2.277711 -0.186221 5 6 0 -1.490692 -0.009487 0.154628 6 1 0 -1.784667 -0.157464 1.216488 7 1 0 -2.439539 0.047478 -0.416076 8 6 0 -0.659185 -1.204821 -0.328359 9 1 0 -0.600995 -1.192672 -1.436347 10 1 0 -1.165415 -2.153146 -0.062999 11 6 0 0.750380 -1.182434 0.262363 12 1 0 1.331176 -2.046388 -0.116554 13 1 0 0.695720 -1.325520 1.360653 14 6 0 1.493569 0.120899 -0.057861 15 1 0 2.008566 0.045522 -1.039874 16 1 0 2.305175 0.265892 0.687783 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7033545 4.5256883 2.5316974 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2960694711 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 1\TS\Product_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999031 0.005465 0.002792 0.043580 Ang= 5.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.570956711789E-02 A.U. after 13 cycles NFock= 12 Conv=0.30D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002405094 0.003020105 0.001654021 2 6 -0.002958877 -0.001256645 -0.000692039 3 1 -0.000083457 -0.000234639 -0.000372209 4 1 -0.000022977 -0.000525213 -0.000838984 5 6 0.004204084 -0.000394614 -0.001369989 6 1 0.000660820 0.000108640 0.000735733 7 1 0.000802746 0.000779672 -0.000163886 8 6 -0.003518187 -0.001403561 0.002957026 9 1 0.000572574 -0.000093754 -0.000801794 10 1 0.000615559 -0.000316278 0.000025805 11 6 -0.001238558 0.003607278 -0.001654930 12 1 0.000342833 -0.000401929 0.000085663 13 1 0.001011139 -0.000946070 0.000472519 14 6 0.003136628 -0.000256627 -0.000376306 15 1 -0.001288500 -0.001070716 -0.000315535 16 1 0.000169268 -0.000615648 0.000654906 ------------------------------------------------------------------- Cartesian Forces: Max 0.004204084 RMS 0.001511504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004463596 RMS 0.000851309 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -1.73D-03 DEPred=-2.65D-03 R= 6.53D-01 TightC=F SS= 1.41D+00 RLast= 1.06D+00 DXNew= 2.4000D+00 3.1849D+00 Trust test= 6.53D-01 RLast= 1.06D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00118 0.00156 0.00447 0.01959 0.02005 Eigenvalues --- 0.03151 0.03248 0.03478 0.03718 0.03787 Eigenvalues --- 0.03882 0.04280 0.05421 0.08758 0.10064 Eigenvalues --- 0.10147 0.10551 0.10559 0.10890 0.10963 Eigenvalues --- 0.11170 0.12396 0.13650 0.14798 0.15260 Eigenvalues --- 0.16768 0.26098 0.27185 0.29120 0.29182 Eigenvalues --- 0.29200 0.29294 0.29796 0.30703 0.31294 Eigenvalues --- 0.32046 0.59041 0.61732 0.67800 0.69835 Eigenvalues --- 1.00890 2.14617 RFO step: Lambda=-4.41329631D-04 EMin= 1.17594499D-03 Quartic linear search produced a step of 0.35909. Iteration 1 RMS(Cart)= 0.05728189 RMS(Int)= 0.00237638 Iteration 2 RMS(Cart)= 0.00243344 RMS(Int)= 0.00121507 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00121507 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00121507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53087 -0.00379 -0.00395 -0.00210 -0.00561 2.52526 R2 2.05382 0.00016 -0.00123 0.00290 0.00167 2.05549 R3 2.84743 -0.00446 0.00950 -0.00801 0.00265 2.85008 R4 2.05739 -0.00014 -0.00052 0.00060 0.00009 2.05747 R5 2.83995 -0.00163 -0.00081 -0.00030 -0.00176 2.83819 R6 2.10080 -0.00087 -0.00081 -0.00234 -0.00315 2.09765 R7 2.09518 -0.00099 -0.00154 -0.00174 -0.00328 2.09189 R8 2.89905 0.00062 0.01118 0.00264 0.01432 2.91337 R9 2.09681 -0.00080 -0.00068 -0.00479 -0.00547 2.09134 R10 2.09240 -0.00060 -0.00148 -0.00337 -0.00484 2.08756 R11 2.88846 0.00238 0.00609 0.00657 0.01250 2.90096 R12 2.09352 -0.00046 -0.00137 -0.00342 -0.00479 2.08873 R13 2.09555 -0.00061 -0.00052 -0.00310 -0.00362 2.09194 R14 2.89908 0.00091 0.00227 0.00607 0.00711 2.90620 R15 2.10028 -0.00092 -0.00026 -0.00153 -0.00179 2.09848 R16 2.10067 -0.00071 -0.00090 -0.00497 -0.00587 2.09480 A1 2.12534 -0.00023 -0.00350 0.00357 0.00096 2.12630 A2 2.14578 0.00093 0.00722 -0.00107 0.00399 2.14976 A3 2.01200 -0.00069 -0.00370 -0.00212 -0.00493 2.00707 A4 2.12633 -0.00096 0.00077 -0.00492 -0.00229 2.12405 A5 2.16057 0.00076 0.00158 -0.00104 -0.00340 2.15717 A6 1.99618 0.00020 -0.00234 0.00593 0.00542 2.00160 A7 1.90159 -0.00037 -0.00144 -0.00222 -0.00315 1.89844 A8 1.92676 -0.00065 -0.00222 -0.00042 -0.00214 1.92462 A9 1.94848 0.00075 0.00321 0.00112 0.00267 1.95115 A10 1.84647 0.00025 0.00528 0.00057 0.00565 1.85212 A11 1.91807 0.00025 -0.00757 0.00451 -0.00276 1.91530 A12 1.91966 -0.00026 0.00270 -0.00355 -0.00019 1.91947 A13 1.91163 0.00018 -0.00259 0.00447 0.00191 1.91354 A14 1.92205 0.00042 0.00157 -0.00028 0.00258 1.92463 A15 1.94631 -0.00152 -0.00420 -0.01435 -0.02099 1.92532 A16 1.84696 -0.00004 0.00665 0.00449 0.01075 1.85771 A17 1.91494 0.00044 -0.00180 0.00242 0.00123 1.91617 A18 1.91935 0.00060 0.00100 0.00433 0.00600 1.92535 A19 1.91756 0.00020 0.00550 -0.00099 0.00596 1.92352 A20 1.91285 0.00047 -0.00150 0.00080 0.00037 1.91322 A21 1.95899 -0.00100 -0.01011 -0.00718 -0.02191 1.93708 A22 1.83793 0.00026 0.00390 0.01235 0.01551 1.85344 A23 1.91470 0.00055 0.00211 0.00113 0.00522 1.91993 A24 1.91796 -0.00041 0.00118 -0.00489 -0.00311 1.91485 A25 1.98464 -0.00029 -0.00755 -0.00424 -0.01771 1.96692 A26 1.89750 0.00045 -0.00194 -0.00303 -0.00337 1.89413 A27 1.90769 -0.00037 0.00551 0.00430 0.01174 1.91943 A28 1.92974 -0.00056 0.00461 -0.01249 -0.00667 1.92307 A29 1.90127 0.00050 -0.00111 0.00793 0.00880 1.91007 A30 1.83714 0.00032 0.00124 0.00869 0.00918 1.84632 D1 -0.01921 -0.00018 0.00305 0.01598 0.01929 0.00008 D2 3.13853 -0.00041 0.01551 0.01809 0.03384 -3.11081 D3 3.10901 0.00009 -0.00798 0.05156 0.04396 -3.13022 D4 -0.01643 -0.00014 0.00448 0.05367 0.05851 0.04208 D5 1.78143 0.00002 0.04023 -0.03658 0.00358 1.78501 D6 -2.48122 -0.00025 0.04452 -0.03741 0.00736 -2.47386 D7 -0.34016 -0.00052 0.04864 -0.04146 0.00745 -0.33271 D8 -1.37274 0.00028 0.02987 -0.00309 0.02674 -1.34599 D9 0.64780 0.00001 0.03416 -0.00392 0.03053 0.67833 D10 2.78886 -0.00026 0.03828 -0.00797 0.03062 2.81948 D11 -0.12755 -0.00008 -0.07597 -0.04939 -0.12493 -0.25248 D12 2.03031 -0.00068 -0.07681 -0.07082 -0.14799 1.88232 D13 -2.25618 -0.00025 -0.07346 -0.05987 -0.13262 -2.38880 D14 3.02910 -0.00029 -0.06432 -0.04733 -0.11125 2.91786 D15 -1.09622 -0.00088 -0.06516 -0.06877 -0.13431 -1.23052 D16 0.90048 -0.00046 -0.06182 -0.05782 -0.11893 0.78154 D17 -1.29421 0.00054 -0.02433 0.02807 0.00394 -1.29027 D18 2.96470 0.00024 -0.03177 0.02020 -0.01172 2.95298 D19 0.82885 0.00021 -0.03128 0.02470 -0.00688 0.82197 D20 2.87695 0.00035 -0.01947 0.02706 0.00804 2.88499 D21 0.85267 0.00005 -0.02691 0.01919 -0.00762 0.84505 D22 -1.28318 0.00002 -0.02642 0.02369 -0.00278 -1.28596 D23 0.85090 0.00004 -0.02309 0.02580 0.00292 0.85382 D24 -1.17337 -0.00025 -0.03053 0.01793 -0.01274 -1.18612 D25 2.97396 -0.00028 -0.03003 0.02243 -0.00791 2.96606 D26 -3.12541 0.00041 -0.03959 -0.01796 -0.05654 3.10123 D27 1.14625 -0.00029 -0.04649 -0.03272 -0.07891 1.06733 D28 -0.98999 0.00058 -0.03981 -0.02215 -0.06064 -1.05063 D29 -1.00427 -0.00007 -0.04700 -0.02018 -0.06701 -1.07128 D30 -3.01580 -0.00077 -0.05390 -0.03493 -0.08939 -3.10518 D31 1.13115 0.00010 -0.04722 -0.02437 -0.07112 1.06004 D32 1.02037 0.00049 -0.03943 -0.01085 -0.04973 0.97065 D33 -0.99115 -0.00021 -0.04633 -0.02560 -0.07210 -1.06325 D34 -3.12739 0.00065 -0.03965 -0.01504 -0.05383 3.10196 D35 0.62499 0.00017 0.08948 0.03510 0.12405 0.74904 D36 -1.51524 0.00022 0.09398 0.05166 0.14585 -1.36939 D37 2.75717 -0.00015 0.09058 0.04357 0.13344 2.89061 D38 2.76204 0.00014 0.09114 0.02973 0.12042 2.88246 D39 0.62181 0.00018 0.09564 0.04629 0.14221 0.76402 D40 -1.38897 -0.00018 0.09224 0.03820 0.12980 -1.25916 D41 -1.50834 0.00054 0.09766 0.04248 0.14038 -1.36796 D42 2.63461 0.00059 0.10216 0.05904 0.16217 2.79678 D43 0.62384 0.00023 0.09877 0.05095 0.14976 0.77360 Item Value Threshold Converged? Maximum Force 0.004464 0.000450 NO RMS Force 0.000851 0.000300 NO Maximum Displacement 0.223705 0.001800 NO RMS Displacement 0.057523 0.001200 NO Predicted change in Energy=-4.538834D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.246237 -1.450791 -1.351296 2 6 0 1.916725 -0.299446 -1.248441 3 1 0 1.755314 -2.411947 -1.363577 4 1 0 3.002558 -0.274556 -1.172534 5 6 0 -0.255330 -1.523319 -1.472557 6 1 0 -0.519046 -1.718919 -2.532911 7 1 0 -0.645676 -2.383316 -0.895110 8 6 0 -0.931309 -0.220942 -0.999613 9 1 0 -0.892903 -0.161803 0.104827 10 1 0 -2.000972 -0.222818 -1.275572 11 6 0 -0.225524 0.997934 -1.610190 12 1 0 -0.736784 1.928606 -1.303318 13 1 0 -0.298260 0.955262 -2.713979 14 6 0 1.252840 1.046464 -1.189235 15 1 0 1.343928 1.439608 -0.154690 16 1 0 1.796633 1.765644 -1.834125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336312 0.000000 3 H 1.087718 2.121785 0.000000 4 H 2.121356 1.088768 2.482047 0.000000 5 C 1.508200 2.503181 2.200960 3.501893 0.000000 6 H 2.141105 3.098023 2.649594 4.042092 1.110026 7 H 2.158018 3.321634 2.446433 4.222966 1.106982 8 C 2.525454 2.859961 3.485817 3.938031 1.541691 9 H 2.890970 3.121585 3.772588 4.101095 2.179075 10 H 3.472465 3.918540 4.348530 5.004858 2.185720 11 C 2.868686 2.530471 3.951180 3.497325 2.525183 12 H 3.918546 3.465305 5.005456 4.342086 3.489446 13 H 3.167249 2.937388 4.168794 3.844984 2.772424 14 C 2.502517 1.501906 3.499069 2.192461 2.993098 15 H 3.129827 2.132767 4.057724 2.593340 3.615706 16 H 3.298714 2.149893 4.204211 2.460563 3.893399 6 7 8 9 10 6 H 0.000000 7 H 1.771963 0.000000 8 C 2.182865 2.183659 0.000000 9 H 3.085781 2.448697 1.106689 0.000000 10 H 2.452615 2.578629 1.104688 1.771169 0.000000 11 C 2.884243 3.481482 1.535121 2.175239 2.180463 12 H 3.855353 4.332159 2.179595 2.525283 2.495509 13 H 2.689381 3.817732 2.173306 3.089838 2.521133 14 C 3.548575 3.931191 2.532347 2.781855 3.493683 15 H 4.370686 4.372812 2.940752 2.763201 3.899793 16 H 4.241797 4.905149 3.476291 3.835126 4.322934 11 12 13 14 15 11 C 0.000000 12 H 1.105310 0.000000 13 H 1.107006 1.769087 0.000000 14 C 1.537894 2.179402 2.176940 0.000000 15 H 2.185574 2.426485 3.079177 1.110470 0.000000 16 H 2.174544 2.593553 2.412351 1.108518 1.769673 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665288 1.311556 0.034379 2 6 0 0.668537 1.306017 -0.046935 3 1 0 -1.235693 2.237684 0.041818 4 1 0 1.241741 2.229582 -0.109205 5 6 0 -1.491061 0.053633 0.136338 6 1 0 -1.810487 -0.079477 1.191045 7 1 0 -2.420763 0.156080 -0.455748 8 6 0 -0.703763 -1.187205 -0.329810 9 1 0 -0.615457 -1.178867 -1.432938 10 1 0 -1.252172 -2.109452 -0.067052 11 6 0 0.694613 -1.199947 0.303420 12 1 0 1.242407 -2.111103 0.001053 13 1 0 0.603103 -1.246221 1.405666 14 6 0 1.492789 0.051567 -0.098753 15 1 0 1.894515 -0.064407 -1.127494 16 1 0 2.377845 0.152462 0.561026 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7019160 4.5350959 2.5433279 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3801027392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 1\TS\Product_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999760 0.003423 -0.000083 0.021641 Ang= 2.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.607275552653E-02 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004881602 -0.000713551 -0.000520547 2 6 -0.000120396 0.000966250 0.000947127 3 1 -0.000120233 -0.000018950 -0.000535082 4 1 0.000003752 -0.000163175 -0.000175561 5 6 0.003020846 0.002653252 0.001706866 6 1 0.000353993 -0.000119720 0.000307993 7 1 0.000234650 0.000422683 0.000023832 8 6 0.001363821 -0.001995334 -0.001551318 9 1 0.000041733 -0.000135010 -0.000182033 10 1 0.000313039 -0.000274737 -0.000009537 11 6 -0.000224060 0.000433889 0.001176412 12 1 0.000123634 -0.000133345 -0.000001308 13 1 0.000278486 -0.000119481 0.000117934 14 6 0.000054071 -0.000417591 -0.001295427 15 1 -0.000564719 -0.000222711 -0.000128320 16 1 0.000122986 -0.000162470 0.000118970 ------------------------------------------------------------------- Cartesian Forces: Max 0.004881602 RMS 0.001107675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004775870 RMS 0.000649348 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -3.63D-04 DEPred=-4.54D-04 R= 8.00D-01 TightC=F SS= 1.41D+00 RLast= 5.73D-01 DXNew= 4.0363D+00 1.7189D+00 Trust test= 8.00D-01 RLast= 5.73D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00135 0.00217 0.00474 0.01929 0.01972 Eigenvalues --- 0.03168 0.03240 0.03452 0.03645 0.03717 Eigenvalues --- 0.03914 0.04173 0.05444 0.08715 0.10023 Eigenvalues --- 0.10121 0.10514 0.10551 0.10820 0.10944 Eigenvalues --- 0.11059 0.12357 0.13625 0.14316 0.14714 Eigenvalues --- 0.16823 0.25975 0.27094 0.29116 0.29168 Eigenvalues --- 0.29202 0.29290 0.29735 0.30645 0.31270 Eigenvalues --- 0.31665 0.57796 0.59069 0.66658 0.69827 Eigenvalues --- 0.99267 2.19321 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.72886381D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.93247 0.06753 Iteration 1 RMS(Cart)= 0.02269188 RMS(Int)= 0.00029234 Iteration 2 RMS(Cart)= 0.00036435 RMS(Int)= 0.00008115 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52526 0.00036 0.00038 -0.00344 -0.00302 2.52225 R2 2.05549 -0.00003 -0.00011 0.00090 0.00079 2.05628 R3 2.85008 -0.00478 -0.00018 -0.00764 -0.00789 2.84219 R4 2.05747 -0.00001 -0.00001 -0.00021 -0.00022 2.05726 R5 2.83819 -0.00072 0.00012 -0.00421 -0.00397 2.83422 R6 2.09765 -0.00036 0.00021 -0.00073 -0.00052 2.09713 R7 2.09189 -0.00040 0.00022 -0.00023 -0.00001 2.09189 R8 2.91337 -0.00293 -0.00097 0.00139 0.00031 2.91368 R9 2.09134 -0.00019 0.00037 -0.00105 -0.00068 2.09066 R10 2.08756 -0.00030 0.00033 -0.00188 -0.00156 2.08600 R11 2.90096 -0.00052 -0.00084 0.00523 0.00433 2.90529 R12 2.08873 -0.00017 0.00032 -0.00231 -0.00199 2.08674 R13 2.09194 -0.00013 0.00024 -0.00078 -0.00054 2.09140 R14 2.90620 -0.00099 -0.00048 0.00130 0.00089 2.90709 R15 2.09848 -0.00024 0.00012 -0.00052 -0.00040 2.09808 R16 2.09480 -0.00011 0.00040 -0.00214 -0.00175 2.09305 A1 2.12630 0.00008 -0.00007 -0.00200 -0.00197 2.12433 A2 2.14976 0.00018 -0.00027 0.00439 0.00395 2.15372 A3 2.00707 -0.00026 0.00033 -0.00244 -0.00201 2.00506 A4 2.12405 -0.00003 0.00015 -0.00266 -0.00253 2.12152 A5 2.15717 -0.00032 0.00023 -0.00004 0.00019 2.15736 A6 2.00160 0.00035 -0.00037 0.00292 0.00253 2.00413 A7 1.89844 -0.00039 0.00021 -0.00283 -0.00254 1.89590 A8 1.92462 -0.00034 0.00014 -0.00677 -0.00650 1.91813 A9 1.95115 0.00082 -0.00018 0.01317 0.01265 1.96380 A10 1.85212 0.00017 -0.00038 0.00180 0.00136 1.85348 A11 1.91530 -0.00009 0.00019 -0.00263 -0.00238 1.91292 A12 1.91947 -0.00020 0.00001 -0.00339 -0.00323 1.91624 A13 1.91354 -0.00020 -0.00013 -0.00622 -0.00620 1.90734 A14 1.92463 -0.00021 -0.00017 -0.00244 -0.00251 1.92212 A15 1.92532 0.00027 0.00142 0.00997 0.01101 1.93632 A16 1.85771 0.00009 -0.00073 0.00486 0.00406 1.86177 A17 1.91617 0.00002 -0.00008 -0.00483 -0.00480 1.91137 A18 1.92535 0.00003 -0.00040 -0.00172 -0.00199 1.92336 A19 1.92352 0.00028 -0.00040 -0.00067 -0.00102 1.92250 A20 1.91322 0.00002 -0.00002 -0.00439 -0.00440 1.90881 A21 1.93708 -0.00036 0.00148 0.00522 0.00662 1.94370 A22 1.85344 0.00002 -0.00105 0.00796 0.00690 1.86034 A23 1.91993 0.00020 -0.00035 0.00050 0.00015 1.92008 A24 1.91485 -0.00015 0.00021 -0.00866 -0.00840 1.90645 A25 1.96692 -0.00037 0.00120 0.00224 0.00355 1.97047 A26 1.89413 0.00017 0.00023 -0.00185 -0.00168 1.89244 A27 1.91943 0.00014 -0.00079 -0.00060 -0.00140 1.91803 A28 1.92307 -0.00025 0.00045 -0.00854 -0.00809 1.91498 A29 1.91007 0.00026 -0.00059 0.00323 0.00258 1.91265 A30 1.84632 0.00009 -0.00062 0.00565 0.00505 1.85137 D1 0.00008 -0.00015 -0.00130 -0.00446 -0.00576 -0.00568 D2 -3.11081 -0.00025 -0.00228 -0.01335 -0.01557 -3.12638 D3 -3.13022 -0.00020 -0.00297 0.00012 -0.00286 -3.13308 D4 0.04208 -0.00030 -0.00395 -0.00877 -0.01267 0.02941 D5 1.78501 0.00036 -0.00024 0.04379 0.04353 1.82854 D6 -2.47386 0.00014 -0.00050 0.04055 0.04012 -2.43374 D7 -0.33271 0.00021 -0.00050 0.04054 0.04010 -0.29261 D8 -1.34599 0.00030 -0.00181 0.04808 0.04625 -1.29975 D9 0.67833 0.00008 -0.00206 0.04484 0.04284 0.72116 D10 2.81948 0.00016 -0.00207 0.04483 0.04282 2.86230 D11 -0.25248 0.00006 0.00844 -0.01396 -0.00555 -0.25803 D12 1.88232 -0.00038 0.00999 -0.02462 -0.01466 1.86766 D13 -2.38880 -0.00011 0.00896 -0.01924 -0.01033 -2.39913 D14 2.91786 -0.00002 0.00751 -0.02220 -0.01468 2.90318 D15 -1.23052 -0.00046 0.00907 -0.03286 -0.02379 -1.25432 D16 0.78154 -0.00020 0.00803 -0.02748 -0.01947 0.76208 D17 -1.29027 -0.00004 -0.00027 -0.04702 -0.04729 -1.33756 D18 2.95298 0.00010 0.00079 -0.04781 -0.04709 2.90590 D19 0.82197 0.00003 0.00046 -0.05068 -0.05028 0.77169 D20 2.88499 -0.00002 -0.00054 -0.05032 -0.05079 2.83420 D21 0.84505 0.00013 0.00051 -0.05110 -0.05058 0.79447 D22 -1.28596 0.00005 0.00019 -0.05397 -0.05377 -1.33973 D23 0.85382 -0.00005 -0.00020 -0.04900 -0.04918 0.80464 D24 -1.18612 0.00009 0.00086 -0.04978 -0.04898 -1.23509 D25 2.96606 0.00001 0.00053 -0.05265 -0.05217 2.91389 D26 3.10123 0.00006 0.00382 0.03015 0.03397 3.13520 D27 1.06733 -0.00014 0.00533 0.02346 0.02878 1.09611 D28 -1.05063 0.00026 0.00410 0.03384 0.03795 -1.01268 D29 -1.07128 -0.00001 0.00452 0.02568 0.03017 -1.04112 D30 -3.10518 -0.00021 0.00604 0.01900 0.02498 -3.08020 D31 1.06004 0.00019 0.00480 0.02938 0.03415 1.09419 D32 0.97065 0.00012 0.00336 0.02770 0.03108 1.00172 D33 -1.06325 -0.00008 0.00487 0.02101 0.02589 -1.03736 D34 3.10196 0.00032 0.00364 0.03139 0.03506 3.13703 D35 0.74904 -0.00040 -0.00838 0.00120 -0.00727 0.74178 D36 -1.36939 -0.00018 -0.00985 0.00814 -0.00177 -1.37116 D37 2.89061 -0.00030 -0.00901 0.00431 -0.00474 2.88587 D38 2.88246 -0.00016 -0.00813 0.00420 -0.00398 2.87847 D39 0.76402 0.00006 -0.00960 0.01114 0.00152 0.76554 D40 -1.25916 -0.00005 -0.00877 0.00731 -0.00145 -1.26061 D41 -1.36796 -0.00010 -0.00948 0.00908 -0.00044 -1.36840 D42 2.79678 0.00012 -0.01095 0.01601 0.00506 2.80184 D43 0.77360 0.00001 -0.01011 0.01218 0.00209 0.77569 Item Value Threshold Converged? Maximum Force 0.004776 0.000450 NO RMS Force 0.000649 0.000300 NO Maximum Displacement 0.091935 0.001800 NO RMS Displacement 0.022666 0.001200 NO Predicted change in Energy=-7.783485D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.247288 -1.448024 -1.360039 2 6 0 1.917993 -0.298785 -1.255767 3 1 0 1.758849 -2.407789 -1.394615 4 1 0 3.004776 -0.276832 -1.195873 5 6 0 -0.251629 -1.526052 -1.456203 6 1 0 -0.527969 -1.756032 -2.506106 7 1 0 -0.624839 -2.371231 -0.846460 8 6 0 -0.940485 -0.219306 -1.014376 9 1 0 -0.931265 -0.156831 0.090150 10 1 0 -2.000493 -0.225726 -1.322363 11 6 0 -0.223725 1.006322 -1.604063 12 1 0 -0.731168 1.933749 -1.285060 13 1 0 -0.289576 0.973895 -2.708347 14 6 0 1.256125 1.045246 -1.185618 15 1 0 1.341547 1.424702 -0.145720 16 1 0 1.803001 1.768356 -1.821859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334717 0.000000 3 H 1.088135 2.119553 0.000000 4 H 2.118349 1.088653 2.476451 0.000000 5 C 1.504024 2.500723 2.196196 3.497498 0.000000 6 H 2.135387 3.109606 2.624831 4.047842 1.109753 7 H 2.149636 3.305837 2.446177 4.205080 1.106978 8 C 2.532900 2.869753 3.495775 3.949852 1.541855 9 H 2.918274 3.154348 3.808944 4.142544 2.174368 10 H 3.470377 3.919732 4.347329 5.007127 2.183411 11 C 2.871802 2.532108 3.953558 3.498046 2.536840 12 H 3.918711 3.464551 5.006110 4.341877 3.497065 13 H 3.169476 2.933098 4.166260 3.834664 2.796254 14 C 2.499379 1.499803 3.495692 2.192208 2.993010 15 H 3.120259 2.129531 4.052391 2.600840 3.600351 16 H 3.296544 2.146336 4.198176 2.453349 3.899786 6 7 8 9 10 6 H 0.000000 7 H 1.772647 0.000000 8 C 2.181044 2.181423 0.000000 9 H 3.075814 2.423778 1.106329 0.000000 10 H 2.431339 2.592701 1.103863 1.772903 0.000000 11 C 2.921788 3.484641 1.537413 2.173452 2.180413 12 H 3.891879 4.328571 2.180076 2.510331 2.505176 13 H 2.747769 3.843032 2.171854 3.085756 2.507445 14 C 3.574051 3.914763 2.540376 2.803078 3.498518 15 H 4.379907 4.332069 2.943637 2.778949 3.908661 16 H 4.280529 4.897142 3.482750 3.852056 4.323474 11 12 13 14 15 11 C 0.000000 12 H 1.104256 0.000000 13 H 1.106721 1.772588 0.000000 14 C 1.538365 2.179142 2.170941 0.000000 15 H 2.179882 2.419374 3.070968 1.110257 0.000000 16 H 2.176178 2.595673 2.407469 1.107594 1.772140 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659192 1.313637 0.039303 2 6 0 0.672811 1.304775 -0.045306 3 1 0 -1.224454 2.243023 0.066862 4 1 0 1.246633 2.228563 -0.095399 5 6 0 -1.491895 0.063853 0.121376 6 1 0 -1.846112 -0.058109 1.165984 7 1 0 -2.400139 0.174622 -0.501699 8 6 0 -0.712543 -1.194384 -0.310787 9 1 0 -0.637780 -1.216723 -1.414361 10 1 0 -1.263021 -2.103416 -0.012206 11 6 0 0.698390 -1.203574 0.299807 12 1 0 1.242139 -2.112520 -0.012500 13 1 0 0.620607 -1.245272 1.403003 14 6 0 1.492500 0.050208 -0.105148 15 1 0 1.877810 -0.068295 -1.139635 16 1 0 2.383891 0.151037 0.544484 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6944794 4.5355050 2.5343612 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3472920002 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 1\TS\Product_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001349 -0.000706 0.001536 Ang= 0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611958276525E-02 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003729051 -0.002003633 -0.000273759 2 6 0.001216064 0.001571565 0.000212514 3 1 -0.000045713 -0.000199752 -0.000189520 4 1 0.000235433 0.000115887 -0.000042656 5 6 0.000876815 0.002722740 0.000473248 6 1 0.000084473 -0.000233541 -0.000048893 7 1 -0.000325254 0.000102860 0.000035456 8 6 0.003344026 -0.000923503 -0.000684201 9 1 -0.000260463 0.000097538 0.000151162 10 1 -0.000031697 -0.000123173 0.000071574 11 6 0.000182132 -0.002005682 -0.000016529 12 1 -0.000089148 0.000070600 -0.000102003 13 1 -0.000308507 0.000193009 -0.000199796 14 6 -0.001189762 0.000058624 0.000484799 15 1 0.000015697 0.000247183 0.000140902 16 1 0.000024956 0.000309277 -0.000012295 ------------------------------------------------------------------- Cartesian Forces: Max 0.003729051 RMS 0.001014827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002782696 RMS 0.000549528 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -4.68D-05 DEPred=-7.78D-05 R= 6.02D-01 TightC=F SS= 1.41D+00 RLast= 2.13D-01 DXNew= 4.0363D+00 6.3943D-01 Trust test= 6.02D-01 RLast= 2.13D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00155 0.00301 0.00443 0.01889 0.01971 Eigenvalues --- 0.03112 0.03240 0.03454 0.03693 0.03739 Eigenvalues --- 0.04010 0.04415 0.05694 0.08806 0.10009 Eigenvalues --- 0.10124 0.10450 0.10572 0.10743 0.10922 Eigenvalues --- 0.11094 0.12321 0.13631 0.14525 0.14879 Eigenvalues --- 0.16789 0.25960 0.27049 0.29124 0.29154 Eigenvalues --- 0.29197 0.29290 0.29572 0.30637 0.31251 Eigenvalues --- 0.31704 0.51351 0.59044 0.66387 0.69809 Eigenvalues --- 1.00276 2.10066 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.44526881D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.72372 0.25138 0.02490 Iteration 1 RMS(Cart)= 0.01088434 RMS(Int)= 0.00005983 Iteration 2 RMS(Cart)= 0.00007698 RMS(Int)= 0.00001343 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52225 0.00228 0.00097 0.00099 0.00196 2.52421 R2 2.05628 0.00016 -0.00026 0.00005 -0.00021 2.05607 R3 2.84219 -0.00246 0.00211 -0.00475 -0.00264 2.83956 R4 2.05726 0.00024 0.00006 -0.00022 -0.00016 2.05709 R5 2.83422 0.00019 0.00114 -0.00023 0.00091 2.83512 R6 2.09713 0.00007 0.00022 -0.00021 0.00001 2.09713 R7 2.09189 0.00005 0.00008 -0.00027 -0.00018 2.09170 R8 2.91368 -0.00278 -0.00044 -0.00149 -0.00193 2.91176 R9 2.09066 0.00015 0.00032 -0.00028 0.00004 2.09070 R10 2.08600 0.00001 0.00055 -0.00052 0.00003 2.08603 R11 2.90529 -0.00165 -0.00151 0.00084 -0.00067 2.90462 R12 2.08674 0.00007 0.00067 -0.00063 0.00004 2.08678 R13 2.09140 0.00021 0.00024 -0.00086 -0.00062 2.09078 R14 2.90709 -0.00086 -0.00042 0.00109 0.00067 2.90776 R15 2.09808 0.00022 0.00016 -0.00083 -0.00067 2.09741 R16 2.09305 0.00022 0.00063 -0.00032 0.00031 2.09336 A1 2.12433 0.00026 0.00052 -0.00092 -0.00042 2.12391 A2 2.15372 -0.00021 -0.00119 0.00013 -0.00102 2.15270 A3 2.00506 -0.00005 0.00068 0.00081 0.00147 2.00653 A4 2.12152 0.00043 0.00075 -0.00023 0.00051 2.12203 A5 2.15736 -0.00064 0.00003 -0.00036 -0.00029 2.15707 A6 2.00413 0.00021 -0.00083 0.00071 -0.00014 2.00399 A7 1.89590 -0.00009 0.00078 -0.00004 0.00073 1.89663 A8 1.91813 0.00000 0.00185 0.00067 0.00250 1.92063 A9 1.96380 0.00032 -0.00356 -0.00085 -0.00437 1.95943 A10 1.85348 -0.00001 -0.00052 -0.00004 -0.00055 1.85293 A11 1.91292 0.00002 0.00073 0.00047 0.00119 1.91411 A12 1.91624 -0.00026 0.00090 -0.00015 0.00073 1.91697 A13 1.90734 0.00012 0.00167 0.00070 0.00236 1.90970 A14 1.92212 -0.00052 0.00063 -0.00011 0.00050 1.92262 A15 1.93632 0.00070 -0.00252 -0.00229 -0.00477 1.93155 A16 1.86177 0.00002 -0.00139 0.00084 -0.00054 1.86123 A17 1.91137 -0.00006 0.00129 -0.00003 0.00125 1.91262 A18 1.92336 -0.00028 0.00040 0.00102 0.00141 1.92477 A19 1.92250 -0.00002 0.00013 0.00092 0.00103 1.92354 A20 1.90881 -0.00007 0.00121 0.00152 0.00273 1.91154 A21 1.94370 0.00006 -0.00128 -0.00522 -0.00646 1.93724 A22 1.86034 -0.00012 -0.00229 0.00168 -0.00061 1.85973 A23 1.92008 -0.00021 -0.00017 0.00032 0.00012 1.92020 A24 1.90645 0.00035 0.00240 0.00111 0.00351 1.90996 A25 1.97047 -0.00049 -0.00054 -0.00097 -0.00147 1.96900 A26 1.89244 0.00022 0.00055 0.00249 0.00304 1.89548 A27 1.91803 0.00028 0.00010 -0.00146 -0.00138 1.91665 A28 1.91498 0.00017 0.00240 -0.00174 0.00066 1.91564 A29 1.91265 0.00000 -0.00093 0.00048 -0.00047 1.91218 A30 1.85137 -0.00015 -0.00162 0.00135 -0.00027 1.85110 D1 -0.00568 0.00002 0.00111 -0.00619 -0.00509 -0.01077 D2 -3.12638 0.00007 0.00346 -0.01351 -0.01006 -3.13645 D3 -3.13308 -0.00004 -0.00030 -0.00848 -0.00880 3.14131 D4 0.02941 0.00001 0.00204 -0.01580 -0.01377 0.01563 D5 1.82854 0.00027 -0.01212 0.00786 -0.00425 1.82428 D6 -2.43374 0.00021 -0.01127 0.00815 -0.00312 -2.43686 D7 -0.29261 0.00011 -0.01126 0.00785 -0.00342 -0.29603 D8 -1.29975 0.00021 -0.01344 0.00572 -0.00772 -1.30747 D9 0.72116 0.00015 -0.01259 0.00602 -0.00659 0.71457 D10 2.86230 0.00005 -0.01259 0.00572 -0.00689 2.85541 D11 -0.25803 -0.00015 0.00464 0.00800 0.01263 -0.24539 D12 1.86766 -0.00011 0.00773 0.00692 0.01465 1.88231 D13 -2.39913 -0.00001 0.00616 0.00913 0.01528 -2.38385 D14 2.90318 -0.00011 0.00683 0.00114 0.00796 2.91114 D15 -1.25432 -0.00006 0.00992 0.00006 0.00997 -1.24434 D16 0.76208 0.00003 0.00834 0.00227 0.01060 0.77268 D17 -1.33756 -0.00007 0.01297 0.00762 0.02058 -1.31697 D18 2.90590 0.00014 0.01330 0.00625 0.01956 2.92545 D19 0.77169 0.00038 0.01406 0.00658 0.02065 0.79234 D20 2.83420 -0.00018 0.01383 0.00791 0.02173 2.85593 D21 0.79447 0.00003 0.01416 0.00654 0.02071 0.81518 D22 -1.33973 0.00027 0.01493 0.00687 0.02179 -1.31794 D23 0.80464 -0.00003 0.01351 0.00778 0.02129 0.82593 D24 -1.23509 0.00018 0.01385 0.00641 0.02026 -1.21483 D25 2.91389 0.00042 0.01461 0.00674 0.02135 2.93524 D26 3.13520 -0.00044 -0.00798 -0.00920 -0.01718 3.11802 D27 1.09611 -0.00025 -0.00599 -0.01266 -0.01866 1.07746 D28 -1.01268 -0.00068 -0.00898 -0.01171 -0.02070 -1.03338 D29 -1.04112 0.00012 -0.00667 -0.00980 -0.01647 -1.05759 D30 -3.08020 0.00031 -0.00468 -0.01327 -0.01794 -3.09815 D31 1.09419 -0.00012 -0.00766 -0.01232 -0.01999 1.07420 D32 1.00172 -0.00006 -0.00735 -0.00820 -0.01556 0.98617 D33 -1.03736 0.00013 -0.00536 -0.01167 -0.01703 -1.05440 D34 3.13703 -0.00030 -0.00835 -0.01072 -0.01907 3.11795 D35 0.74178 0.00012 -0.00108 0.00473 0.00365 0.74542 D36 -1.37116 0.00005 -0.00314 0.00343 0.00028 -1.37088 D37 2.88587 0.00014 -0.00201 0.00252 0.00051 2.88638 D38 2.87847 -0.00002 -0.00190 0.00257 0.00067 2.87915 D39 0.76554 -0.00008 -0.00396 0.00127 -0.00269 0.76285 D40 -1.26061 0.00000 -0.00283 0.00036 -0.00247 -1.26308 D41 -1.36840 -0.00007 -0.00337 0.00543 0.00206 -1.36635 D42 2.80184 -0.00014 -0.00544 0.00413 -0.00131 2.80054 D43 0.77569 -0.00005 -0.00431 0.00323 -0.00108 0.77461 Item Value Threshold Converged? Maximum Force 0.002783 0.000450 NO RMS Force 0.000550 0.000300 NO Maximum Displacement 0.045502 0.001800 NO RMS Displacement 0.010907 0.001200 NO Predicted change in Energy=-2.708422D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.244783 -1.448423 -1.361468 2 6 0 1.915775 -0.299140 -1.246764 3 1 0 1.756556 -2.407869 -1.398232 4 1 0 3.001796 -0.277682 -1.175518 5 6 0 -0.252558 -1.524035 -1.462207 6 1 0 -0.527213 -1.741509 -2.515216 7 1 0 -0.630622 -2.374569 -0.863169 8 6 0 -0.934971 -0.219712 -1.006987 9 1 0 -0.908969 -0.157001 0.097281 10 1 0 -1.999708 -0.225719 -1.298285 11 6 0 -0.224691 1.003071 -1.609357 12 1 0 -0.734205 1.931972 -1.297971 13 1 0 -0.290340 0.962277 -2.713045 14 6 0 1.253941 1.045886 -1.185710 15 1 0 1.336185 1.434251 -0.149230 16 1 0 1.802673 1.763861 -1.826441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335753 0.000000 3 H 1.088026 2.120149 0.000000 4 H 2.119505 1.088567 2.477482 0.000000 5 C 1.502630 2.499690 2.195858 3.496627 0.000000 6 H 2.134715 3.107666 2.628173 4.048640 1.109756 7 H 2.150161 3.307368 2.446635 4.205824 1.106881 8 C 2.527195 2.861915 3.490763 3.940799 1.540835 9 H 2.904198 3.131428 3.795786 4.114446 2.175238 10 H 3.467812 3.916510 4.345260 5.003280 2.182894 11 C 2.868906 2.531565 3.950243 3.498393 2.531540 12 H 3.917588 3.464517 5.004814 4.342265 3.493271 13 H 3.161461 2.933956 4.156489 3.839224 2.783482 14 C 2.500509 1.500282 3.496599 2.192471 2.991736 15 H 3.128527 2.131936 4.061847 2.599662 3.605478 16 H 3.293358 2.145878 4.193903 2.455503 3.894471 6 7 8 9 10 6 H 0.000000 7 H 1.772207 0.000000 8 C 2.181029 2.180990 0.000000 9 H 3.079212 2.432601 1.106353 0.000000 10 H 2.438602 2.584816 1.103882 1.772579 0.000000 11 C 2.905997 3.482818 1.537057 2.174078 2.181141 12 H 3.875435 4.329674 2.180533 2.518150 2.501426 13 H 2.721342 3.830453 2.173311 3.087623 2.516907 14 C 3.565062 3.918561 2.534762 2.787684 3.495123 15 H 4.376710 4.345704 2.937599 2.762891 3.899232 16 H 4.265021 4.896470 3.478615 3.839716 4.323827 11 12 13 14 15 11 C 0.000000 12 H 1.104275 0.000000 13 H 1.106391 1.771937 0.000000 14 C 1.538721 2.179559 2.173603 0.000000 15 H 2.180417 2.419473 3.072701 1.109902 0.000000 16 H 2.176265 2.596785 2.410251 1.107760 1.771805 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.677679 1.303072 0.041911 2 6 0 0.654811 1.312031 -0.050979 3 1 0 -1.254759 2.224955 0.072082 4 1 0 1.215945 2.242946 -0.110181 5 6 0 -1.491272 0.042524 0.125463 6 1 0 -1.833905 -0.090371 1.172602 7 1 0 -2.407125 0.140729 -0.488340 8 6 0 -0.693489 -1.197939 -0.320593 9 1 0 -0.608107 -1.203261 -1.423634 10 1 0 -1.234221 -2.118786 -0.040944 11 6 0 0.710560 -1.193782 0.304846 12 1 0 1.266785 -2.097631 -0.000270 13 1 0 0.624420 -1.233753 1.407154 14 6 0 1.491682 0.067898 -0.102186 15 1 0 1.886249 -0.051252 -1.132722 16 1 0 2.377036 0.183596 0.553477 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7029539 4.5374715 2.5416426 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4016639228 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 1\TS\Product_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.000509 0.000621 -0.006535 Ang= -0.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.614834439733E-02 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002073843 -0.001105866 0.000205972 2 6 0.000652066 0.000867507 -0.000125012 3 1 -0.000005830 -0.000220748 -0.000078700 4 1 0.000190881 0.000067100 -0.000133484 5 6 0.000373821 0.002211570 0.000389969 6 1 -0.000035703 -0.000256808 -0.000097571 7 1 -0.000219202 0.000019569 0.000092337 8 6 0.002263756 -0.000671757 -0.001153697 9 1 -0.000239354 0.000044692 0.000114717 10 1 -0.000058108 -0.000077834 0.000052526 11 6 0.000334796 -0.001536435 0.000856483 12 1 -0.000083917 0.000073402 -0.000115722 13 1 -0.000186042 0.000112151 -0.000182849 14 6 -0.001001966 0.000049696 -0.000056420 15 1 0.000026114 0.000130928 0.000193147 16 1 0.000062531 0.000292832 0.000038304 ------------------------------------------------------------------- Cartesian Forces: Max 0.002263756 RMS 0.000701931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002118335 RMS 0.000375440 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -2.88D-05 DEPred=-2.71D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 9.25D-02 DXNew= 4.0363D+00 2.7738D-01 Trust test= 1.06D+00 RLast= 9.25D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00154 0.00301 0.00642 0.01862 0.01970 Eigenvalues --- 0.03211 0.03241 0.03468 0.03694 0.03753 Eigenvalues --- 0.04058 0.04344 0.05597 0.08718 0.09949 Eigenvalues --- 0.10098 0.10246 0.10556 0.10664 0.10917 Eigenvalues --- 0.11093 0.12399 0.13623 0.14360 0.14981 Eigenvalues --- 0.16675 0.25872 0.26929 0.29106 0.29130 Eigenvalues --- 0.29185 0.29283 0.29339 0.30625 0.31243 Eigenvalues --- 0.32089 0.42984 0.59072 0.66056 0.69824 Eigenvalues --- 1.00203 1.69573 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.17123950D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06365 -0.06795 0.03103 -0.02673 Iteration 1 RMS(Cart)= 0.00301043 RMS(Int)= 0.00001696 Iteration 2 RMS(Cart)= 0.00000852 RMS(Int)= 0.00001578 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52421 0.00130 -0.00001 0.00073 0.00072 2.52493 R2 2.05607 0.00019 0.00003 0.00022 0.00025 2.05632 R3 2.83956 -0.00132 -0.00006 -0.00306 -0.00311 2.83645 R4 2.05709 0.00018 -0.00001 0.00003 0.00003 2.05712 R5 2.83512 0.00017 0.00003 -0.00034 -0.00033 2.83479 R6 2.09713 0.00015 -0.00008 0.00051 0.00043 2.09757 R7 2.09170 0.00011 -0.00010 0.00021 0.00011 2.09181 R8 2.91176 -0.00212 0.00026 -0.00179 -0.00152 2.91023 R9 2.09070 0.00011 -0.00014 0.00032 0.00018 2.09089 R10 2.08603 0.00004 -0.00012 0.00041 0.00029 2.08632 R11 2.90462 -0.00139 0.00027 -0.00001 0.00026 2.90488 R12 2.08678 0.00007 -0.00012 0.00026 0.00014 2.08692 R13 2.09078 0.00019 -0.00013 -0.00004 -0.00017 2.09061 R14 2.90776 -0.00079 0.00023 0.00017 0.00039 2.90815 R15 2.09741 0.00023 -0.00009 0.00006 -0.00003 2.09738 R16 2.09336 0.00020 -0.00013 0.00014 0.00001 2.09337 A1 2.12391 0.00022 0.00001 -0.00094 -0.00092 2.12299 A2 2.15270 -0.00020 0.00002 0.00037 0.00036 2.15306 A3 2.00653 -0.00002 -0.00003 0.00055 0.00054 2.00706 A4 2.12203 0.00027 -0.00002 0.00026 0.00027 2.12230 A5 2.15707 -0.00043 -0.00011 -0.00020 -0.00037 2.15670 A6 2.00399 0.00016 0.00013 -0.00009 0.00007 2.00406 A7 1.89663 -0.00010 -0.00003 -0.00126 -0.00128 1.89534 A8 1.92063 0.00004 0.00013 0.00192 0.00206 1.92268 A9 1.95943 0.00025 -0.00026 0.00021 -0.00007 1.95936 A10 1.85293 -0.00002 0.00011 -0.00096 -0.00086 1.85208 A11 1.91411 0.00006 0.00001 0.00020 0.00022 1.91432 A12 1.91697 -0.00023 0.00006 -0.00019 -0.00013 1.91684 A13 1.90970 0.00003 0.00023 0.00100 0.00123 1.91093 A14 1.92262 -0.00031 0.00011 -0.00141 -0.00128 1.92134 A15 1.93155 0.00050 -0.00091 0.00168 0.00074 1.93230 A16 1.86123 -0.00001 0.00024 -0.00087 -0.00064 1.86059 A17 1.91262 -0.00010 0.00013 -0.00052 -0.00038 1.91224 A18 1.92477 -0.00013 0.00026 0.00003 0.00030 1.92507 A19 1.92354 -0.00006 0.00023 0.00012 0.00037 1.92390 A20 1.91154 -0.00013 0.00020 0.00071 0.00092 1.91246 A21 1.93724 0.00027 -0.00103 -0.00060 -0.00168 1.93556 A22 1.85973 -0.00005 0.00035 -0.00085 -0.00051 1.85922 A23 1.92020 -0.00014 0.00015 -0.00113 -0.00096 1.91924 A24 1.90996 0.00009 0.00018 0.00177 0.00195 1.91191 A25 1.96900 -0.00036 -0.00058 -0.00044 -0.00111 1.96789 A26 1.89548 0.00007 0.00011 0.00023 0.00036 1.89584 A27 1.91665 0.00025 0.00023 0.00073 0.00099 1.91765 A28 1.91564 0.00015 -0.00010 -0.00001 -0.00010 1.91554 A29 1.91218 0.00002 0.00019 0.00008 0.00030 1.91249 A30 1.85110 -0.00012 0.00021 -0.00060 -0.00040 1.85070 D1 -0.01077 0.00005 0.00022 0.00342 0.00364 -0.00713 D2 -3.13645 0.00015 0.00033 0.00565 0.00599 -3.13045 D3 3.14131 0.00011 0.00063 0.00615 0.00678 -3.13509 D4 0.01563 0.00021 0.00074 0.00838 0.00913 0.02477 D5 1.82428 0.00013 -0.00036 -0.00396 -0.00432 1.81996 D6 -2.43686 0.00006 -0.00017 -0.00477 -0.00494 -2.44181 D7 -0.29603 -0.00003 -0.00019 -0.00349 -0.00367 -0.29970 D8 -1.30747 0.00019 0.00002 -0.00139 -0.00136 -1.30883 D9 0.71457 0.00012 0.00021 -0.00220 -0.00199 0.71259 D10 2.85541 0.00003 0.00020 -0.00092 -0.00071 2.85469 D11 -0.24539 -0.00014 -0.00251 -0.00739 -0.00989 -0.25529 D12 1.88231 -0.00014 -0.00296 -0.00753 -0.01050 1.87181 D13 -2.38385 -0.00010 -0.00253 -0.00772 -0.01024 -2.39409 D14 2.91114 -0.00005 -0.00240 -0.00529 -0.00769 2.90344 D15 -1.24434 -0.00004 -0.00285 -0.00544 -0.00830 -1.25264 D16 0.77268 -0.00001 -0.00242 -0.00563 -0.00804 0.76464 D17 -1.31697 -0.00010 0.00162 -0.00207 -0.00045 -1.31742 D18 2.92545 0.00007 0.00113 -0.00078 0.00035 2.92580 D19 0.79234 0.00011 0.00135 -0.00100 0.00035 0.79269 D20 2.85593 -0.00018 0.00182 -0.00075 0.00107 2.85700 D21 0.81518 -0.00001 0.00133 0.00054 0.00187 0.81705 D22 -1.31794 0.00003 0.00154 0.00032 0.00186 -1.31607 D23 0.82593 -0.00005 0.00164 0.00041 0.00205 0.82798 D24 -1.21483 0.00012 0.00116 0.00170 0.00285 -1.21198 D25 2.93524 0.00016 0.00137 0.00148 0.00285 2.93809 D26 3.11802 -0.00025 -0.00275 0.00361 0.00087 3.11889 D27 1.07746 -0.00008 -0.00342 0.00416 0.00074 1.07819 D28 -1.03338 -0.00028 -0.00310 0.00186 -0.00123 -1.03460 D29 -1.05759 0.00004 -0.00297 0.00559 0.00262 -1.05496 D30 -3.09815 0.00021 -0.00364 0.00613 0.00249 -3.09566 D31 1.07420 0.00001 -0.00332 0.00384 0.00053 1.07473 D32 0.98617 -0.00010 -0.00245 0.00424 0.00179 0.98796 D33 -1.05440 0.00007 -0.00312 0.00478 0.00165 -1.05274 D34 3.11795 -0.00013 -0.00280 0.00249 -0.00031 3.11765 D35 0.74542 -0.00004 0.00358 0.00149 0.00506 0.75048 D36 -1.37088 0.00000 0.00392 0.00150 0.00542 -1.36546 D37 2.88638 0.00005 0.00362 0.00218 0.00579 2.89217 D38 2.87915 -0.00002 0.00328 0.00047 0.00374 2.88289 D39 0.76285 0.00002 0.00362 0.00048 0.00410 0.76695 D40 -1.26308 0.00006 0.00332 0.00116 0.00447 -1.25861 D41 -1.36635 -0.00011 0.00389 -0.00018 0.00371 -1.36264 D42 2.80054 -0.00007 0.00423 -0.00017 0.00407 2.80461 D43 0.77461 -0.00002 0.00393 0.00051 0.00444 0.77905 Item Value Threshold Converged? Maximum Force 0.002118 0.000450 NO RMS Force 0.000375 0.000300 NO Maximum Displacement 0.017488 0.001800 NO RMS Displacement 0.003011 0.001200 NO Predicted change in Energy=-8.757721D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.243648 -1.448573 -1.359727 2 6 0 1.915631 -0.298924 -1.250149 3 1 0 1.755833 -2.408022 -1.394535 4 1 0 3.002031 -0.277266 -1.184773 5 6 0 -0.252037 -1.524015 -1.460688 6 1 0 -0.525131 -1.742015 -2.514235 7 1 0 -0.632420 -2.374152 -0.862448 8 6 0 -0.933956 -0.219738 -1.007324 9 1 0 -0.909281 -0.154836 0.096944 10 1 0 -1.998685 -0.227298 -1.299191 11 6 0 -0.224260 1.003019 -1.610788 12 1 0 -0.733448 1.932250 -1.299586 13 1 0 -0.290097 0.962564 -2.714387 14 6 0 1.253814 1.045696 -1.184443 15 1 0 1.333783 1.429754 -0.146199 16 1 0 1.803006 1.767217 -1.820790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336137 0.000000 3 H 1.088158 2.120065 0.000000 4 H 2.120019 1.088581 2.477323 0.000000 5 C 1.500985 2.498791 2.194854 3.495635 0.000000 6 H 2.132504 3.104471 2.626802 4.043987 1.109985 7 H 2.150259 3.308995 2.447042 4.208332 1.106940 8 C 2.525110 2.861010 3.489052 3.940405 1.540030 9 H 2.903575 3.132977 3.795285 4.117784 2.175509 10 H 3.465242 3.915279 4.342932 5.002274 2.181362 11 C 2.868465 2.530662 3.950030 3.497080 2.531641 12 H 3.916949 3.463842 5.004348 4.341538 3.493348 13 H 3.162445 2.932675 4.157967 3.836014 2.785011 14 C 2.500441 1.500108 3.496331 2.192372 2.991206 15 H 3.124987 2.132037 4.057708 2.602999 3.601036 16 H 3.296478 2.146452 4.197207 2.453995 3.896805 6 7 8 9 10 6 H 0.000000 7 H 1.771866 0.000000 8 C 2.180652 2.180233 0.000000 9 H 3.079767 2.433608 1.106449 0.000000 10 H 2.437634 2.581939 1.104034 1.772356 0.000000 11 C 2.905504 3.483087 1.537196 2.173990 2.181596 12 H 3.875434 4.329711 2.180980 2.517368 2.502893 13 H 2.722141 3.831519 2.174041 3.087969 2.517504 14 C 3.564313 3.918791 2.533581 2.786074 3.494629 15 H 4.373017 4.341506 2.933429 2.757060 3.896224 16 H 4.267997 4.899047 3.478603 3.837772 4.324699 11 12 13 14 15 11 C 0.000000 12 H 1.104350 0.000000 13 H 1.106301 1.771585 0.000000 14 C 1.538926 2.179093 2.175155 0.000000 15 H 2.180510 2.419969 3.074223 1.109886 0.000000 16 H 2.176674 2.594705 2.413932 1.107765 1.771526 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684167 1.299056 0.040346 2 6 0 0.648937 1.314644 -0.048260 3 1 0 -1.265125 2.218711 0.068811 4 1 0 1.206120 2.248270 -0.102075 5 6 0 -1.491080 0.036237 0.124834 6 1 0 -1.832135 -0.096433 1.172758 7 1 0 -2.408573 0.128034 -0.487616 8 6 0 -0.687852 -1.200250 -0.319706 9 1 0 -0.601907 -1.207579 -1.422788 10 1 0 -1.225623 -2.122702 -0.039034 11 6 0 0.716237 -1.190207 0.305919 12 1 0 1.276759 -2.091474 0.000759 13 1 0 0.631188 -1.230742 1.408200 14 6 0 1.491077 0.074498 -0.104493 15 1 0 1.880673 -0.042864 -1.137105 16 1 0 2.379702 0.192918 0.546250 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7066076 4.5379130 2.5428464 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4166926529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 1\TS\Product_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000068 -0.000160 -0.002263 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615970972535E-02 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000742881 -0.000835400 0.000141569 2 6 0.000598897 0.000526169 0.000096323 3 1 0.000012309 -0.000213888 -0.000137430 4 1 0.000150103 0.000017134 -0.000054158 5 6 -0.000308032 0.001877547 0.000292795 6 1 -0.000131711 -0.000256084 -0.000119105 7 1 -0.000151887 -0.000012404 0.000132670 8 6 0.001718321 -0.000240592 -0.001132389 9 1 -0.000189193 -0.000017119 0.000074995 10 1 -0.000066018 0.000044114 0.000069458 11 6 0.000362124 -0.001455859 0.001124812 12 1 -0.000151169 0.000026727 -0.000130885 13 1 -0.000063048 0.000045900 -0.000132620 14 6 -0.001119567 0.000152207 -0.000459365 15 1 0.000038993 0.000092173 0.000207319 16 1 0.000042760 0.000249372 0.000026011 ------------------------------------------------------------------- Cartesian Forces: Max 0.001877547 RMS 0.000566055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001616858 RMS 0.000297776 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -1.14D-05 DEPred=-8.76D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 3.20D-02 DXNew= 4.0363D+00 9.6035D-02 Trust test= 1.30D+00 RLast= 3.20D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00145 0.00316 0.00690 0.01874 0.01972 Eigenvalues --- 0.03230 0.03243 0.03472 0.03645 0.03709 Eigenvalues --- 0.04037 0.04457 0.05347 0.08697 0.10048 Eigenvalues --- 0.10080 0.10272 0.10548 0.10632 0.10922 Eigenvalues --- 0.11114 0.12459 0.13634 0.14527 0.15051 Eigenvalues --- 0.16798 0.25817 0.26792 0.29036 0.29130 Eigenvalues --- 0.29188 0.29217 0.29303 0.30723 0.31132 Eigenvalues --- 0.31508 0.43051 0.59843 0.65864 0.70127 Eigenvalues --- 0.99793 1.21019 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-8.36940639D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45775 -0.31484 -0.09335 -0.06067 0.01111 Iteration 1 RMS(Cart)= 0.00398177 RMS(Int)= 0.00000901 Iteration 2 RMS(Cart)= 0.00001042 RMS(Int)= 0.00000391 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52493 0.00093 0.00052 -0.00009 0.00043 2.52537 R2 2.05632 0.00020 0.00011 0.00024 0.00035 2.05667 R3 2.83645 -0.00025 -0.00222 0.00016 -0.00206 2.83439 R4 2.05712 0.00015 -0.00002 0.00005 0.00002 2.05714 R5 2.83479 0.00034 -0.00020 0.00002 -0.00018 2.83462 R6 2.09757 0.00020 0.00021 0.00033 0.00054 2.09810 R7 2.09181 0.00013 0.00006 0.00051 0.00057 2.09238 R8 2.91023 -0.00162 -0.00112 -0.00077 -0.00189 2.90834 R9 2.09089 0.00007 0.00012 0.00024 0.00036 2.09124 R10 2.08632 0.00005 0.00011 0.00028 0.00039 2.08672 R11 2.90488 -0.00144 0.00010 -0.00053 -0.00043 2.90445 R12 2.08692 0.00006 0.00002 0.00022 0.00024 2.08716 R13 2.09061 0.00013 -0.00015 0.00038 0.00023 2.09084 R14 2.90815 -0.00080 0.00024 -0.00052 -0.00027 2.90788 R15 2.09738 0.00023 -0.00011 0.00034 0.00023 2.09760 R16 2.09337 0.00017 0.00003 0.00022 0.00025 2.09362 A1 2.12299 0.00027 -0.00059 0.00008 -0.00051 2.12248 A2 2.15306 -0.00033 0.00017 0.00021 0.00037 2.15343 A3 2.00706 0.00006 0.00041 -0.00028 0.00013 2.00720 A4 2.12230 0.00023 0.00010 0.00037 0.00046 2.12276 A5 2.15670 -0.00043 -0.00016 -0.00063 -0.00079 2.15591 A6 2.00406 0.00020 0.00008 0.00026 0.00033 2.00439 A7 1.89534 -0.00006 -0.00057 0.00031 -0.00026 1.89508 A8 1.92268 0.00000 0.00100 -0.00060 0.00041 1.92309 A9 1.95936 0.00025 -0.00006 0.00127 0.00120 1.96057 A10 1.85208 -0.00002 -0.00047 -0.00072 -0.00119 1.85088 A11 1.91432 0.00000 0.00018 0.00029 0.00047 1.91479 A12 1.91684 -0.00019 -0.00011 -0.00065 -0.00076 1.91608 A13 1.91093 0.00001 0.00057 0.00012 0.00070 1.91163 A14 1.92134 -0.00016 -0.00067 0.00048 -0.00019 1.92115 A15 1.93230 0.00033 0.00044 0.00000 0.00042 1.93272 A16 1.86059 -0.00002 -0.00029 -0.00092 -0.00121 1.85938 A17 1.91224 -0.00006 -0.00025 0.00002 -0.00023 1.91201 A18 1.92507 -0.00011 0.00017 0.00027 0.00045 1.92552 A19 1.92390 -0.00016 0.00020 0.00008 0.00028 1.92418 A20 1.91246 -0.00012 0.00059 0.00035 0.00094 1.91339 A21 1.93556 0.00038 -0.00112 -0.00036 -0.00148 1.93408 A22 1.85922 0.00000 -0.00015 -0.00077 -0.00092 1.85829 A23 1.91924 -0.00009 -0.00047 0.00068 0.00021 1.91945 A24 1.91191 -0.00003 0.00101 0.00001 0.00102 1.91293 A25 1.96789 -0.00013 -0.00034 -0.00095 -0.00128 1.96661 A26 1.89584 0.00000 0.00055 0.00032 0.00087 1.89672 A27 1.91765 0.00015 0.00006 0.00039 0.00045 1.91809 A28 1.91554 0.00004 -0.00028 0.00069 0.00041 1.91596 A29 1.91249 0.00001 0.00010 0.00023 0.00032 1.91281 A30 1.85070 -0.00007 -0.00008 -0.00067 -0.00074 1.84995 D1 -0.00713 0.00002 0.00044 -0.00062 -0.00018 -0.00731 D2 -3.13045 0.00005 0.00016 -0.00025 -0.00009 -3.13055 D3 -3.13509 0.00009 0.00122 -0.00108 0.00013 -3.13496 D4 0.02477 0.00012 0.00093 -0.00071 0.00022 0.02499 D5 1.81996 0.00010 -0.00047 0.00726 0.00679 1.82676 D6 -2.44181 0.00004 -0.00080 0.00624 0.00544 -2.43637 D7 -0.29970 -0.00002 -0.00026 0.00587 0.00561 -0.29409 D8 -1.30883 0.00017 0.00027 0.00683 0.00709 -1.30174 D9 0.71259 0.00011 -0.00007 0.00581 0.00574 0.71833 D10 2.85469 0.00004 0.00047 0.00543 0.00590 2.86060 D11 -0.25529 0.00000 -0.00161 -0.00537 -0.00698 -0.26227 D12 1.87181 -0.00003 -0.00180 -0.00489 -0.00669 1.86513 D13 -2.39409 -0.00003 -0.00154 -0.00529 -0.00684 -2.40093 D14 2.90344 0.00002 -0.00187 -0.00503 -0.00690 2.89654 D15 -1.25264 -0.00001 -0.00206 -0.00454 -0.00660 -1.25924 D16 0.76464 -0.00001 -0.00181 -0.00495 -0.00675 0.75789 D17 -1.31742 -0.00009 0.00035 -0.00507 -0.00472 -1.32214 D18 2.92580 0.00003 0.00075 -0.00431 -0.00356 2.92225 D19 0.79269 0.00005 0.00069 -0.00497 -0.00428 0.78841 D20 2.85700 -0.00018 0.00099 -0.00650 -0.00551 2.85149 D21 0.81705 -0.00006 0.00139 -0.00574 -0.00435 0.81270 D22 -1.31607 -0.00004 0.00133 -0.00640 -0.00507 -1.32114 D23 0.82798 -0.00005 0.00151 -0.00542 -0.00391 0.82407 D24 -1.21198 0.00007 0.00192 -0.00466 -0.00274 -1.21472 D25 2.93809 0.00009 0.00186 -0.00532 -0.00347 2.93462 D26 3.11889 -0.00021 0.00025 -0.00150 -0.00125 3.11764 D27 1.07819 -0.00005 -0.00003 -0.00082 -0.00084 1.07735 D28 -1.03460 -0.00018 -0.00096 -0.00082 -0.00179 -1.03639 D29 -1.05496 -0.00003 0.00109 -0.00134 -0.00025 -1.05522 D30 -3.09566 0.00013 0.00081 -0.00065 0.00015 -3.09551 D31 1.07473 0.00001 -0.00013 -0.00066 -0.00080 1.07393 D32 0.98796 -0.00016 0.00069 -0.00229 -0.00160 0.98636 D33 -1.05274 0.00001 0.00041 -0.00160 -0.00120 -1.05394 D34 3.11765 -0.00012 -0.00053 -0.00161 -0.00214 3.11551 D35 0.75048 -0.00003 0.00110 0.00598 0.00707 0.75755 D36 -1.36546 0.00003 0.00081 0.00571 0.00653 -1.35893 D37 2.89217 0.00009 0.00101 0.00599 0.00700 2.89917 D38 2.88289 -0.00003 0.00027 0.00631 0.00658 2.88947 D39 0.76695 0.00003 -0.00001 0.00604 0.00603 0.77298 D40 -1.25861 0.00008 0.00018 0.00632 0.00651 -1.25210 D41 -1.36264 -0.00011 0.00041 0.00577 0.00618 -1.35646 D42 2.80461 -0.00005 0.00012 0.00551 0.00563 2.81024 D43 0.77905 0.00001 0.00032 0.00579 0.00610 0.78516 Item Value Threshold Converged? Maximum Force 0.001617 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.015366 0.001800 NO RMS Displacement 0.003983 0.001200 NO Predicted change in Energy=-6.121216D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.243135 -1.448097 -1.362068 2 6 0 1.915776 -0.298580 -1.252338 3 1 0 1.755637 -2.407439 -1.400735 4 1 0 3.002394 -0.276721 -1.190545 5 6 0 -0.251764 -1.523600 -1.458272 6 1 0 -0.527746 -1.746621 -2.510313 7 1 0 -0.631023 -2.371752 -0.855956 8 6 0 -0.933355 -0.219185 -1.008226 9 1 0 -0.910636 -0.151887 0.096131 10 1 0 -1.998121 -0.227457 -1.300728 11 6 0 -0.223173 1.002522 -1.612660 12 1 0 -0.733355 1.932395 -1.304560 13 1 0 -0.286546 0.960849 -2.716480 14 6 0 1.253368 1.045388 -1.181570 15 1 0 1.330039 1.425070 -0.141342 16 1 0 1.803799 1.770776 -1.812659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336366 0.000000 3 H 1.088343 2.120130 0.000000 4 H 2.120503 1.088593 2.477608 0.000000 5 C 1.499893 2.498261 2.194115 3.495129 0.000000 6 H 2.131573 3.106464 2.623296 4.045278 1.110268 7 H 2.149827 3.307770 2.448306 4.207472 1.107242 8 C 2.524388 2.860671 3.489010 3.940389 1.539027 9 H 2.906069 3.135043 3.799623 4.121034 2.175287 10 H 3.464025 3.914842 4.342007 5.001971 2.180498 11 C 2.866773 2.529387 3.948219 3.495557 2.530996 12 H 3.916318 3.463794 5.003847 4.341545 3.492772 13 H 3.158698 2.929180 4.152958 3.831081 2.785100 14 C 2.500030 1.500015 3.496044 2.192520 2.990265 15 H 3.122949 2.132691 4.056517 2.606471 3.595978 16 H 3.298259 2.146796 4.198747 2.452732 3.899210 6 7 8 9 10 6 H 0.000000 7 H 1.771539 0.000000 8 C 2.180331 2.179022 0.000000 9 H 3.079501 2.431554 1.106638 0.000000 10 H 2.435766 2.581624 1.104243 1.771877 0.000000 11 C 2.907977 3.482050 1.536967 2.173760 2.181878 12 H 3.877019 4.328672 2.181080 2.517458 2.502920 13 H 2.725999 3.832290 2.174621 3.088438 2.519110 14 C 3.568367 3.915840 2.531986 2.783685 3.493783 15 H 4.372986 4.332701 2.928825 2.750239 3.892514 16 H 4.277254 4.899405 3.478371 3.835136 4.325460 11 12 13 14 15 11 C 0.000000 12 H 1.104480 0.000000 13 H 1.106423 1.771175 0.000000 14 C 1.538782 2.179215 2.175875 0.000000 15 H 2.180777 2.422405 3.075741 1.110005 0.000000 16 H 2.176885 2.592573 2.417109 1.107896 1.771231 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.683409 1.298755 0.041574 2 6 0 0.649925 1.314113 -0.047086 3 1 0 -1.263622 2.218994 0.073262 4 1 0 1.207905 2.247447 -0.097872 5 6 0 -1.490684 0.037206 0.122064 6 1 0 -1.837669 -0.094599 1.168450 7 1 0 -2.405729 0.129168 -0.494555 8 6 0 -0.687944 -1.199847 -0.318291 9 1 0 -0.600804 -1.210827 -1.421439 10 1 0 -1.226943 -2.121471 -0.036439 11 6 0 0.715416 -1.189313 0.308398 12 1 0 1.275430 -2.092306 0.006964 13 1 0 0.630414 -1.226340 1.410930 14 6 0 1.490537 0.073242 -0.107527 15 1 0 1.874737 -0.045718 -1.142103 16 1 0 2.383236 0.190716 0.538012 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7093693 4.5393160 2.5443375 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4319460471 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 1\TS\Product_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000249 0.000037 0.000281 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.616850007768E-02 A.U. after 9 cycles NFock= 8 Conv=0.92D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129684 -0.000687890 0.000231354 2 6 0.000570893 0.000337044 0.000154895 3 1 0.000002994 -0.000168730 -0.000127522 4 1 0.000104456 -0.000013764 -0.000057410 5 6 -0.000813020 0.001237215 0.000062043 6 1 -0.000139827 -0.000201022 -0.000083031 7 1 -0.000074600 -0.000021567 0.000110660 8 6 0.001206543 0.000140154 -0.000942791 9 1 -0.000144405 -0.000037639 0.000032356 10 1 -0.000018232 0.000095568 0.000044457 11 6 0.000270177 -0.001193995 0.001144739 12 1 -0.000127999 -0.000017384 -0.000114137 13 1 0.000001286 -0.000019757 -0.000043589 14 6 -0.000997530 0.000354063 -0.000604383 15 1 0.000022925 0.000011519 0.000155116 16 1 0.000006657 0.000186185 0.000037243 ------------------------------------------------------------------- Cartesian Forces: Max 0.001237215 RMS 0.000459471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001301735 RMS 0.000245624 Search for a local minimum. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -8.79D-06 DEPred=-6.12D-06 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 3.28D-02 DXNew= 4.0363D+00 9.8442D-02 Trust test= 1.44D+00 RLast= 3.28D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00124 0.00317 0.00715 0.01867 0.01973 Eigenvalues --- 0.03230 0.03240 0.03415 0.03653 0.03709 Eigenvalues --- 0.03934 0.04564 0.05144 0.08805 0.10019 Eigenvalues --- 0.10116 0.10453 0.10546 0.10658 0.10917 Eigenvalues --- 0.11214 0.12403 0.13632 0.14685 0.15094 Eigenvalues --- 0.16877 0.26098 0.26456 0.28332 0.29124 Eigenvalues --- 0.29178 0.29210 0.29293 0.30188 0.30822 Eigenvalues --- 0.31309 0.43639 0.60795 0.65476 0.70399 Eigenvalues --- 0.94973 1.01375 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-6.84303624D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.87290 -2.36093 0.18644 0.21923 0.08236 Iteration 1 RMS(Cart)= 0.00723306 RMS(Int)= 0.00002760 Iteration 2 RMS(Cart)= 0.00003307 RMS(Int)= 0.00000632 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52537 0.00076 0.00012 0.00079 0.00090 2.52627 R2 2.05667 0.00015 0.00053 -0.00020 0.00033 2.05700 R3 2.83439 0.00048 -0.00090 0.00042 -0.00049 2.83390 R4 2.05714 0.00010 0.00010 -0.00020 -0.00010 2.05704 R5 2.83462 0.00045 -0.00012 0.00067 0.00055 2.83517 R6 2.09810 0.00015 0.00083 -0.00025 0.00058 2.09868 R7 2.09238 0.00010 0.00107 -0.00013 0.00094 2.09333 R8 2.90834 -0.00101 -0.00225 -0.00078 -0.00302 2.90532 R9 2.09124 0.00003 0.00062 0.00002 0.00064 2.09189 R10 2.08672 0.00001 0.00072 -0.00001 0.00071 2.08743 R11 2.90445 -0.00130 -0.00109 -0.00097 -0.00206 2.90239 R12 2.08716 0.00001 0.00054 -0.00015 0.00040 2.08756 R13 2.09084 0.00004 0.00075 0.00000 0.00075 2.09158 R14 2.90788 -0.00070 -0.00097 -0.00039 -0.00137 2.90651 R15 2.09760 0.00015 0.00067 -0.00004 0.00064 2.09824 R16 2.09362 0.00010 0.00051 -0.00037 0.00014 2.09376 A1 2.12248 0.00027 -0.00021 0.00035 0.00014 2.12262 A2 2.15343 -0.00035 0.00050 -0.00007 0.00042 2.15385 A3 2.00720 0.00009 -0.00029 -0.00030 -0.00058 2.00662 A4 2.12276 0.00016 0.00078 -0.00038 0.00041 2.12316 A5 2.15591 -0.00036 -0.00122 -0.00010 -0.00134 2.15457 A6 2.00439 0.00020 0.00042 0.00051 0.00094 2.00532 A7 1.89508 -0.00003 0.00013 -0.00012 0.00001 1.89509 A8 1.92309 0.00001 -0.00046 -0.00025 -0.00071 1.92238 A9 1.96057 0.00014 0.00256 -0.00034 0.00222 1.96279 A10 1.85088 -0.00003 -0.00176 0.00006 -0.00170 1.84919 A11 1.91479 0.00001 0.00061 0.00052 0.00114 1.91593 A12 1.91608 -0.00011 -0.00131 0.00015 -0.00116 1.91492 A13 1.91163 -0.00001 0.00051 0.00014 0.00064 1.91227 A14 1.92115 -0.00010 0.00033 -0.00039 -0.00007 1.92108 A15 1.93272 0.00027 0.00096 0.00069 0.00167 1.93439 A16 1.85938 -0.00001 -0.00212 -0.00025 -0.00237 1.85701 A17 1.91201 -0.00006 -0.00023 0.00026 0.00002 1.91203 A18 1.92552 -0.00011 0.00043 -0.00047 -0.00005 1.92547 A19 1.92418 -0.00018 0.00012 0.00020 0.00032 1.92450 A20 1.91339 -0.00014 0.00085 -0.00070 0.00015 1.91355 A21 1.93408 0.00044 -0.00054 0.00055 0.00000 1.93408 A22 1.85829 0.00004 -0.00187 0.00029 -0.00158 1.85672 A23 1.91945 -0.00009 0.00080 0.00022 0.00103 1.92049 A24 1.91293 -0.00009 0.00060 -0.00059 0.00001 1.91294 A25 1.96661 -0.00001 -0.00170 -0.00019 -0.00191 1.96470 A26 1.89672 -0.00005 0.00068 -0.00100 -0.00031 1.89641 A27 1.91809 0.00011 0.00089 0.00068 0.00156 1.91966 A28 1.91596 -0.00002 0.00129 -0.00065 0.00064 1.91660 A29 1.91281 0.00000 0.00039 0.00057 0.00098 1.91379 A30 1.84995 -0.00003 -0.00153 0.00062 -0.00091 1.84905 D1 -0.00731 0.00003 -0.00011 -0.00005 -0.00016 -0.00746 D2 -3.13055 0.00002 0.00122 -0.00156 -0.00034 -3.13088 D3 -3.13496 0.00013 -0.00018 0.00182 0.00166 -3.13330 D4 0.02499 0.00013 0.00115 0.00032 0.00148 0.02647 D5 1.82676 0.00003 0.01253 -0.00007 0.01246 1.83922 D6 -2.43637 -0.00001 0.01024 -0.00020 0.01004 -2.42633 D7 -0.29409 -0.00005 0.01002 -0.00043 0.00959 -0.28451 D8 -1.30174 0.00013 0.01247 0.00169 0.01416 -1.28757 D9 0.71833 0.00009 0.01018 0.00156 0.01174 0.73007 D10 2.86060 0.00005 0.00996 0.00133 0.01129 2.87189 D11 -0.26227 0.00007 -0.01160 0.00053 -0.01106 -0.27333 D12 1.86513 0.00000 -0.01061 -0.00112 -0.01172 1.85341 D13 -2.40093 0.00000 -0.01156 -0.00057 -0.01212 -2.41305 D14 2.89654 0.00007 -0.01036 -0.00087 -0.01123 2.88532 D15 -1.25924 0.00000 -0.00937 -0.00252 -0.01189 -1.27113 D16 0.75789 -0.00001 -0.01032 -0.00197 -0.01229 0.74560 D17 -1.32214 -0.00009 -0.01094 -0.00073 -0.01166 -1.33381 D18 2.92225 -0.00001 -0.00886 -0.00028 -0.00913 2.91312 D19 0.78841 0.00000 -0.01027 0.00012 -0.01015 0.77826 D20 2.85149 -0.00015 -0.01322 -0.00072 -0.01394 2.83755 D21 0.81270 -0.00008 -0.01114 -0.00027 -0.01140 0.80130 D22 -1.32114 -0.00006 -0.01255 0.00013 -0.01242 -1.33356 D23 0.82407 -0.00006 -0.01069 -0.00118 -0.01187 0.81220 D24 -1.21472 0.00001 -0.00861 -0.00073 -0.00934 -1.22406 D25 2.93462 0.00003 -0.01002 -0.00033 -0.01035 2.92427 D26 3.11764 -0.00017 -0.00038 -0.00058 -0.00096 3.11669 D27 1.07735 -0.00003 0.00132 -0.00064 0.00068 1.07803 D28 -1.03639 -0.00011 0.00036 0.00020 0.00057 -1.03582 D29 -1.05522 -0.00005 0.00073 0.00020 0.00093 -1.05429 D30 -3.09551 0.00009 0.00242 0.00014 0.00257 -3.09295 D31 1.07393 0.00001 0.00147 0.00098 0.00245 1.07638 D32 0.98636 -0.00016 -0.00174 -0.00023 -0.00197 0.98439 D33 -1.05394 -0.00002 -0.00004 -0.00029 -0.00033 -1.05427 D34 3.11551 -0.00010 -0.00099 0.00055 -0.00044 3.11506 D35 0.75755 -0.00005 0.01027 -0.00093 0.00935 0.76691 D36 -1.35893 0.00004 0.00964 0.00093 0.01058 -1.34835 D37 2.89917 0.00008 0.01052 0.00023 0.01075 2.90992 D38 2.88947 -0.00004 0.01062 -0.00016 0.01046 2.89993 D39 0.77298 0.00004 0.00998 0.00170 0.01169 0.78467 D40 -1.25210 0.00009 0.01086 0.00099 0.01185 -1.24025 D41 -1.35646 -0.00010 0.00918 -0.00003 0.00916 -1.34731 D42 2.81024 -0.00001 0.00854 0.00184 0.01038 2.82062 D43 0.78516 0.00003 0.00942 0.00113 0.01055 0.79571 Item Value Threshold Converged? Maximum Force 0.001302 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.024922 0.001800 NO RMS Displacement 0.007234 0.001200 NO Predicted change in Energy=-5.012412D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.243350 -1.447364 -1.365556 2 6 0 1.916926 -0.297760 -1.256663 3 1 0 1.755562 -2.406760 -1.411007 4 1 0 3.003876 -0.275598 -1.202216 5 6 0 -0.251765 -1.523124 -1.453861 6 1 0 -0.532935 -1.756626 -2.502573 7 1 0 -0.627738 -2.367101 -0.842768 8 6 0 -0.933169 -0.218066 -1.010924 9 1 0 -0.917018 -0.147846 0.093707 10 1 0 -1.997239 -0.226474 -1.307353 11 6 0 -0.221096 1.001859 -1.613958 12 1 0 -0.733254 1.932473 -1.310660 13 1 0 -0.280163 0.958728 -2.718357 14 6 0 1.253046 1.045329 -1.177334 15 1 0 1.325544 1.416263 -0.133298 16 1 0 1.804504 1.777728 -1.799498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336844 0.000000 3 H 1.088516 2.120788 0.000000 4 H 2.121124 1.088539 2.478656 0.000000 5 C 1.499635 2.498724 2.193629 3.495546 0.000000 6 H 2.131582 3.111656 2.617519 4.048878 1.110576 7 H 2.149464 3.305874 2.450426 4.206212 1.107740 8 C 2.524713 2.861780 3.489946 3.942110 1.537427 9 H 2.912969 3.142803 3.809139 4.131482 2.174608 10 H 3.463434 3.915142 4.341417 5.002461 2.179322 11 C 2.864437 2.527411 3.945509 3.493118 2.530239 12 H 3.915773 3.464146 5.003320 4.342059 3.491918 13 H 3.152847 2.922758 4.144858 3.821931 2.785560 14 C 2.499808 1.500305 3.496290 2.193370 2.989627 15 H 3.118586 2.132969 4.053759 2.611853 3.587727 16 H 3.302184 2.148245 4.202768 2.451813 3.904271 6 7 8 9 10 6 H 0.000000 7 H 1.771051 0.000000 8 C 2.179994 2.177135 0.000000 9 H 3.078371 2.426060 1.106978 0.000000 10 H 2.431893 2.583342 1.104620 1.770884 0.000000 11 C 2.914811 3.479941 1.535876 2.173073 2.181168 12 H 3.882041 4.326245 2.180511 2.516693 2.501744 13 H 2.735618 3.834030 2.174072 3.088332 2.518726 14 C 3.577281 3.910750 2.530494 2.783593 3.492669 15 H 4.374316 4.316539 2.922849 2.743548 3.888172 16 H 4.295299 4.900076 3.478491 3.833894 4.325769 11 12 13 14 15 11 C 0.000000 12 H 1.104689 0.000000 13 H 1.106818 1.770616 0.000000 14 C 1.538059 2.179493 2.175542 0.000000 15 H 2.180867 2.427201 3.077363 1.110342 0.000000 16 H 2.177028 2.589039 2.420929 1.107972 1.770955 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.674933 1.302724 0.043002 2 6 0 0.659004 1.310334 -0.044776 3 1 0 -1.249639 2.226408 0.080247 4 1 0 1.223166 2.240197 -0.089405 5 6 0 -1.490346 0.046339 0.117199 6 1 0 -1.849805 -0.081154 1.160230 7 1 0 -2.399376 0.144020 -0.508270 8 6 0 -0.694860 -1.196486 -0.314392 9 1 0 -0.608508 -1.216600 -1.417814 10 1 0 -1.239494 -2.113661 -0.027430 11 6 0 0.707944 -1.191442 0.310934 12 1 0 1.261847 -2.100422 0.015495 13 1 0 0.623559 -1.222040 1.414107 14 6 0 1.490423 0.063289 -0.112149 15 1 0 1.864302 -0.058665 -1.150514 16 1 0 2.390548 0.173367 0.524451 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7116924 4.5406102 2.5450024 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4417932931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 1\TS\Product_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000497 0.000016 0.003118 Ang= 0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618087607387E-02 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000635395 -0.000214658 0.000166730 2 6 0.000238208 -0.000020116 0.000116478 3 1 0.000006114 -0.000063103 -0.000074365 4 1 0.000040737 -0.000015734 -0.000025793 5 6 -0.000745203 0.000244530 -0.000122073 6 1 -0.000070047 -0.000079119 -0.000019237 7 1 0.000024482 -0.000011203 0.000045322 8 6 0.000358932 0.000436878 -0.000341771 9 1 -0.000048584 -0.000049084 -0.000018279 10 1 0.000031635 0.000104933 0.000004974 11 6 0.000106357 -0.000555248 0.000605613 12 1 -0.000045681 -0.000050491 -0.000052746 13 1 0.000045943 -0.000042741 0.000047385 14 6 -0.000544665 0.000304646 -0.000393286 15 1 -0.000009979 -0.000037197 0.000034521 16 1 -0.000023644 0.000047707 0.000026525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000745203 RMS 0.000246169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000705241 RMS 0.000134764 Search for a local minimum. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -1.24D-05 DEPred=-5.01D-06 R= 2.47D+00 TightC=F SS= 1.41D+00 RLast= 6.21D-02 DXNew= 4.0363D+00 1.8636D-01 Trust test= 2.47D+00 RLast= 6.21D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00107 0.00310 0.00735 0.01875 0.01974 Eigenvalues --- 0.03188 0.03235 0.03354 0.03685 0.03729 Eigenvalues --- 0.03859 0.04428 0.05160 0.08948 0.09987 Eigenvalues --- 0.10124 0.10490 0.10518 0.10788 0.10917 Eigenvalues --- 0.11227 0.12131 0.13631 0.14585 0.15086 Eigenvalues --- 0.16877 0.25772 0.26935 0.28225 0.29125 Eigenvalues --- 0.29177 0.29212 0.29292 0.29756 0.31012 Eigenvalues --- 0.31308 0.44264 0.60425 0.63912 0.70240 Eigenvalues --- 0.74642 1.01185 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.34344109D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.02563 -1.89576 0.64519 0.26843 -0.04349 Iteration 1 RMS(Cart)= 0.00458332 RMS(Int)= 0.00001139 Iteration 2 RMS(Cart)= 0.00001291 RMS(Int)= 0.00000381 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52627 0.00020 0.00047 -0.00028 0.00020 2.52646 R2 2.05700 0.00006 -0.00003 0.00003 0.00000 2.05699 R3 2.83390 0.00069 0.00188 0.00028 0.00216 2.83606 R4 2.05704 0.00004 -0.00014 0.00011 -0.00003 2.05701 R5 2.83517 0.00032 0.00083 0.00004 0.00088 2.83604 R6 2.09868 0.00005 0.00003 -0.00015 -0.00011 2.09857 R7 2.09333 0.00003 0.00044 -0.00014 0.00030 2.09363 R8 2.90532 -0.00012 -0.00120 0.00044 -0.00076 2.90455 R9 2.09189 -0.00002 0.00031 -0.00015 0.00016 2.09204 R10 2.08743 -0.00003 0.00032 -0.00008 0.00024 2.08767 R11 2.90239 -0.00071 -0.00182 -0.00017 -0.00200 2.90039 R12 2.08756 -0.00004 0.00016 -0.00007 0.00009 2.08765 R13 2.09158 -0.00005 0.00058 -0.00017 0.00041 2.09199 R14 2.90651 -0.00040 -0.00122 -0.00021 -0.00143 2.90508 R15 2.09824 0.00002 0.00044 -0.00016 0.00028 2.09852 R16 2.09376 0.00000 -0.00006 -0.00009 -0.00015 2.09362 A1 2.12262 0.00014 0.00078 -0.00005 0.00073 2.12335 A2 2.15385 -0.00022 -0.00002 0.00004 0.00002 2.15387 A3 2.00662 0.00008 -0.00077 0.00001 -0.00077 2.00585 A4 2.12316 0.00005 -0.00002 0.00029 0.00026 2.12342 A5 2.15457 -0.00015 -0.00062 -0.00012 -0.00072 2.15385 A6 2.00532 0.00009 0.00065 -0.00017 0.00047 2.00580 A7 1.89509 0.00001 0.00055 -0.00008 0.00047 1.89556 A8 1.92238 0.00000 -0.00144 -0.00031 -0.00174 1.92064 A9 1.96279 0.00000 0.00105 -0.00003 0.00102 1.96381 A10 1.84919 -0.00002 -0.00053 0.00025 -0.00028 1.84891 A11 1.91593 0.00001 0.00076 0.00004 0.00080 1.91673 A12 1.91492 0.00000 -0.00047 0.00014 -0.00033 1.91460 A13 1.91227 -0.00002 -0.00013 -0.00011 -0.00024 1.91203 A14 1.92108 0.00001 0.00041 0.00000 0.00041 1.92149 A15 1.93439 0.00009 0.00097 -0.00023 0.00074 1.93512 A16 1.85701 0.00000 -0.00126 0.00020 -0.00106 1.85595 A17 1.91203 -0.00001 0.00036 0.00046 0.00082 1.91285 A18 1.92547 -0.00007 -0.00044 -0.00029 -0.00074 1.92474 A19 1.92450 -0.00011 0.00004 0.00010 0.00014 1.92464 A20 1.91355 -0.00007 -0.00074 0.00031 -0.00044 1.91311 A21 1.93408 0.00026 0.00138 -0.00051 0.00088 1.93496 A22 1.85672 0.00004 -0.00072 0.00001 -0.00071 1.85600 A23 1.92049 -0.00005 0.00110 -0.00007 0.00103 1.92152 A24 1.91294 -0.00008 -0.00117 0.00020 -0.00098 1.91197 A25 1.96470 0.00009 -0.00066 -0.00041 -0.00106 1.96364 A26 1.89641 -0.00005 -0.00102 0.00022 -0.00081 1.89560 A27 1.91966 0.00001 0.00093 0.00001 0.00094 1.92060 A28 1.91660 -0.00006 0.00035 0.00002 0.00036 1.91695 A29 1.91379 -0.00001 0.00063 0.00009 0.00071 1.91450 A30 1.84905 0.00001 -0.00021 0.00011 -0.00009 1.84895 D1 -0.00746 0.00001 -0.00104 0.00011 -0.00093 -0.00840 D2 -3.13088 -0.00002 -0.00205 0.00024 -0.00181 -3.13270 D3 -3.13330 0.00008 -0.00032 0.00053 0.00021 -3.13309 D4 0.02647 0.00006 -0.00133 0.00066 -0.00067 0.02580 D5 1.83922 -0.00001 0.00766 0.00099 0.00865 1.84786 D6 -2.42633 -0.00003 0.00654 0.00108 0.00762 -2.41871 D7 -0.28451 -0.00004 0.00563 0.00101 0.00664 -0.27786 D8 -1.28757 0.00005 0.00832 0.00139 0.00971 -1.27786 D9 0.73007 0.00004 0.00721 0.00147 0.00868 0.73875 D10 2.87189 0.00003 0.00630 0.00141 0.00771 2.87960 D11 -0.27333 0.00008 -0.00249 -0.00254 -0.00503 -0.27836 D12 1.85341 0.00003 -0.00320 -0.00264 -0.00584 1.84757 D13 -2.41305 0.00002 -0.00352 -0.00238 -0.00589 -2.41894 D14 2.88532 0.00006 -0.00343 -0.00242 -0.00585 2.87946 D15 -1.27113 0.00000 -0.00414 -0.00252 -0.00666 -1.27779 D16 0.74560 0.00000 -0.00446 -0.00226 -0.00672 0.73888 D17 -1.33381 -0.00004 -0.00686 -0.00101 -0.00787 -1.34168 D18 2.91312 -0.00003 -0.00549 -0.00119 -0.00668 2.90643 D19 0.77826 -0.00001 -0.00586 -0.00067 -0.00653 0.77173 D20 2.83755 -0.00006 -0.00879 -0.00092 -0.00971 2.82785 D21 0.80130 -0.00005 -0.00743 -0.00109 -0.00852 0.79277 D22 -1.33356 -0.00003 -0.00780 -0.00057 -0.00837 -1.34193 D23 0.81220 -0.00005 -0.00831 -0.00133 -0.00964 0.80256 D24 -1.22406 -0.00004 -0.00695 -0.00151 -0.00845 -1.23251 D25 2.92427 -0.00001 -0.00732 -0.00098 -0.00830 2.91597 D26 3.11669 -0.00006 -0.00084 -0.00086 -0.00169 3.11499 D27 1.07803 -0.00001 0.00046 -0.00111 -0.00065 1.07738 D28 -1.03582 -0.00003 0.00152 -0.00122 0.00029 -1.03553 D29 -1.05429 -0.00004 -0.00013 -0.00084 -0.00098 -1.05527 D30 -3.09295 0.00002 0.00116 -0.00109 0.00007 -3.09288 D31 1.07638 0.00000 0.00222 -0.00121 0.00101 1.07739 D32 0.98439 -0.00009 -0.00171 -0.00050 -0.00221 0.98218 D33 -1.05427 -0.00003 -0.00041 -0.00075 -0.00116 -1.05543 D34 3.11506 -0.00005 0.00065 -0.00087 -0.00022 3.11485 D35 0.76691 -0.00002 0.00246 0.00275 0.00521 0.77212 D36 -1.34835 0.00003 0.00397 0.00274 0.00671 -1.34165 D37 2.90992 0.00005 0.00366 0.00254 0.00620 2.91612 D38 2.89993 -0.00002 0.00419 0.00248 0.00668 2.90660 D39 0.78467 0.00003 0.00570 0.00247 0.00817 0.79284 D40 -1.24025 0.00005 0.00538 0.00228 0.00767 -1.23258 D41 -1.34731 -0.00005 0.00327 0.00257 0.00584 -1.34147 D42 2.82062 0.00000 0.00478 0.00256 0.00733 2.82795 D43 0.79571 0.00003 0.00446 0.00236 0.00683 0.80254 Item Value Threshold Converged? Maximum Force 0.000705 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.016163 0.001800 NO RMS Displacement 0.004584 0.001200 NO Predicted change in Energy=-1.375648D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.244201 -1.446880 -1.368074 2 6 0 1.917875 -0.297250 -1.258789 3 1 0 1.755867 -2.406308 -1.418664 4 1 0 3.004985 -0.274604 -1.208214 5 6 0 -0.252325 -1.522960 -1.451469 6 1 0 -0.537177 -1.762952 -2.497656 7 1 0 -0.624767 -2.364224 -0.834215 8 6 0 -0.933494 -0.216952 -1.012391 9 1 0 -0.921448 -0.146069 0.092333 10 1 0 -1.996881 -0.224262 -1.311758 11 6 0 -0.219776 1.001264 -1.614240 12 1 0 -0.733341 1.932393 -1.314747 13 1 0 -0.275509 0.956308 -2.718957 14 6 0 1.252741 1.045458 -1.174879 15 1 0 1.322942 1.410950 -0.128612 16 1 0 1.804539 1.781749 -1.791991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336947 0.000000 3 H 1.088515 2.121305 0.000000 4 H 2.121355 1.088521 2.479667 0.000000 5 C 1.500778 2.499852 2.194132 3.496804 0.000000 6 H 2.132877 3.116145 2.614609 4.052747 1.110515 7 H 2.149318 3.304190 2.451687 4.204936 1.107899 8 C 2.526181 2.863122 3.491561 3.943766 1.537022 9 H 2.918036 3.148038 3.815731 4.138215 2.174139 10 H 3.464474 3.915794 4.342334 5.003191 2.179360 11 C 2.863082 2.526270 3.943725 3.491674 2.529676 12 H 3.915738 3.464590 5.003127 4.342496 3.491351 13 H 3.147969 2.917950 4.138168 3.815642 2.784570 14 C 2.499829 1.500770 3.496750 2.194091 2.989732 15 H 3.116032 2.132883 4.052544 2.614555 3.583189 16 H 3.304198 2.149276 4.204945 2.451623 3.907396 6 7 8 9 10 6 H 0.000000 7 H 1.770942 0.000000 8 C 2.180183 2.176656 0.000000 9 H 3.077340 2.422131 1.107061 0.000000 10 H 2.429950 2.586538 1.104746 1.770351 0.000000 11 C 2.919257 3.478357 1.534819 2.172812 2.179796 12 H 3.885014 4.324768 2.179717 2.516995 2.499540 13 H 2.740770 3.834079 2.172982 3.088013 2.517354 14 C 3.583394 3.907303 2.529764 2.784360 3.491556 15 H 4.375622 4.306203 2.919355 2.740513 3.885225 16 H 4.306565 4.899791 3.478420 3.833818 4.324984 11 12 13 14 15 11 C 0.000000 12 H 1.104738 0.000000 13 H 1.107035 1.770356 0.000000 14 C 1.537302 2.179619 2.174321 0.000000 15 H 2.180577 2.430457 3.077602 1.110489 0.000000 16 H 2.176833 2.586753 2.422234 1.107895 1.770948 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.666192 1.307392 0.044059 2 6 0 0.667860 1.306598 -0.043882 3 1 0 -1.235466 2.234255 0.085496 4 1 0 1.238307 2.232744 -0.085374 5 6 0 -1.490421 0.055177 0.114328 6 1 0 -1.858274 -0.068994 1.154765 7 1 0 -2.394485 0.159681 -0.517485 8 6 0 -0.701823 -1.193299 -0.312122 9 1 0 -0.616915 -1.218835 -1.415627 10 1 0 -1.251022 -2.106734 -0.021466 11 6 0 0.700255 -1.194234 0.312253 12 1 0 1.248147 -2.108424 0.021537 13 1 0 0.615599 -1.219496 1.415757 14 6 0 1.490535 0.053395 -0.114571 15 1 0 1.857996 -0.071080 -1.155083 16 1 0 2.394835 0.156708 0.517093 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7113174 4.5412078 2.5448192 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4414389582 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 1\TS\Product_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000342 0.000052 0.003129 Ang= 0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618501484288E-02 A.U. after 9 cycles NFock= 8 Conv=0.98D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029992 -0.000029942 0.000013673 2 6 0.000034218 -0.000004722 0.000017997 3 1 -0.000001622 -0.000001302 -0.000008393 4 1 -0.000002858 -0.000005084 -0.000005896 5 6 -0.000029391 -0.000059807 -0.000029943 6 1 0.000009268 -0.000006459 0.000001655 7 1 0.000012495 0.000001555 -0.000000189 8 6 0.000014188 0.000153685 -0.000021400 9 1 0.000001846 -0.000008285 -0.000008526 10 1 0.000011464 0.000014184 -0.000003729 11 6 0.000012248 -0.000069581 0.000089611 12 1 0.000008624 -0.000012887 0.000000789 13 1 0.000008665 -0.000008447 0.000014774 14 6 -0.000090267 0.000050314 -0.000055855 15 1 -0.000014347 -0.000005845 -0.000008852 16 1 -0.000004524 -0.000007376 0.000004286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153685 RMS 0.000035904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113279 RMS 0.000020206 Search for a local minimum. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -4.14D-06 DEPred=-1.38D-06 R= 3.01D+00 TightC=F SS= 1.41D+00 RLast= 4.13D-02 DXNew= 4.0363D+00 1.2385D-01 Trust test= 3.01D+00 RLast= 4.13D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00114 0.00304 0.00754 0.01855 0.01974 Eigenvalues --- 0.03190 0.03235 0.03362 0.03692 0.03710 Eigenvalues --- 0.03879 0.04309 0.05237 0.08827 0.09959 Eigenvalues --- 0.10101 0.10266 0.10456 0.10577 0.10916 Eigenvalues --- 0.11072 0.12125 0.13625 0.14388 0.15109 Eigenvalues --- 0.16772 0.25587 0.26861 0.29080 0.29126 Eigenvalues --- 0.29193 0.29284 0.29286 0.29461 0.31234 Eigenvalues --- 0.31262 0.42193 0.46497 0.61320 0.66268 Eigenvalues --- 0.70350 1.01052 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-5.35908255D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05910 -0.03053 -0.12272 0.10286 -0.00870 Iteration 1 RMS(Cart)= 0.00019932 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52646 0.00002 0.00000 0.00004 0.00005 2.52651 R2 2.05699 0.00000 -0.00002 0.00000 -0.00002 2.05698 R3 2.83606 0.00003 0.00028 -0.00011 0.00017 2.83623 R4 2.05701 0.00000 -0.00001 -0.00002 -0.00003 2.05698 R5 2.83604 0.00004 0.00008 0.00004 0.00012 2.83617 R6 2.09857 0.00000 -0.00004 -0.00001 -0.00005 2.09852 R7 2.09363 -0.00001 -0.00001 -0.00002 -0.00003 2.09360 R8 2.90455 0.00008 0.00003 0.00005 0.00009 2.90464 R9 2.09204 -0.00001 0.00000 -0.00001 -0.00002 2.09203 R10 2.08767 -0.00001 0.00000 -0.00001 -0.00001 2.08766 R11 2.90039 -0.00011 -0.00013 -0.00015 -0.00028 2.90010 R12 2.08765 -0.00001 -0.00001 0.00000 0.00000 2.08765 R13 2.09199 -0.00001 0.00002 0.00000 0.00002 2.09201 R14 2.90508 -0.00009 -0.00009 -0.00009 -0.00019 2.90489 R15 2.09852 -0.00001 0.00001 -0.00002 -0.00001 2.09851 R16 2.09362 -0.00001 -0.00003 0.00000 -0.00003 2.09359 A1 2.12335 0.00001 0.00009 -0.00002 0.00007 2.12341 A2 2.15387 -0.00002 -0.00002 -0.00001 -0.00003 2.15385 A3 2.00585 0.00001 -0.00007 0.00003 -0.00004 2.00581 A4 2.12342 0.00000 -0.00001 -0.00001 -0.00002 2.12340 A5 2.15385 -0.00001 -0.00001 0.00000 -0.00001 2.15384 A6 2.00580 0.00001 0.00002 0.00001 0.00004 2.00583 A7 1.89556 0.00000 0.00004 -0.00006 -0.00002 1.89554 A8 1.92064 0.00000 -0.00014 0.00001 -0.00013 1.92051 A9 1.96381 -0.00001 0.00001 -0.00004 -0.00003 1.96378 A10 1.84891 0.00000 0.00004 0.00003 0.00007 1.84897 A11 1.91673 0.00001 0.00004 0.00008 0.00012 1.91684 A12 1.91460 0.00001 0.00002 -0.00001 0.00000 1.91460 A13 1.91203 -0.00001 -0.00005 -0.00007 -0.00013 1.91190 A14 1.92149 0.00000 0.00003 -0.00002 0.00000 1.92149 A15 1.93512 0.00001 0.00006 0.00004 0.00010 1.93522 A16 1.85595 0.00000 -0.00002 0.00002 0.00000 1.85595 A17 1.91285 0.00000 0.00007 0.00006 0.00013 1.91298 A18 1.92474 -0.00001 -0.00008 -0.00003 -0.00011 1.92463 A19 1.92464 -0.00001 -0.00001 -0.00002 -0.00003 1.92461 A20 1.91311 -0.00001 -0.00010 0.00002 -0.00009 1.91302 A21 1.93496 0.00003 0.00018 0.00008 0.00026 1.93522 A22 1.85600 0.00001 0.00000 -0.00001 -0.00001 1.85599 A23 1.92152 -0.00001 0.00006 -0.00008 -0.00002 1.92150 A24 1.91197 -0.00001 -0.00014 0.00001 -0.00013 1.91184 A25 1.96364 0.00002 -0.00001 0.00009 0.00008 1.96373 A26 1.89560 0.00000 -0.00014 0.00007 -0.00007 1.89553 A27 1.92060 -0.00001 0.00007 -0.00011 -0.00005 1.92055 A28 1.91695 -0.00002 0.00000 -0.00009 -0.00009 1.91686 A29 1.91450 0.00000 0.00004 0.00003 0.00007 1.91458 A30 1.84895 0.00001 0.00003 0.00001 0.00004 1.84899 D1 -0.00840 0.00000 -0.00001 -0.00004 -0.00005 -0.00845 D2 -3.13270 0.00000 -0.00006 -0.00022 -0.00028 -3.13297 D3 -3.13309 0.00001 0.00011 0.00002 0.00012 -3.13296 D4 0.02580 0.00001 0.00006 -0.00016 -0.00010 0.02570 D5 1.84786 0.00000 0.00019 -0.00013 0.00006 1.84792 D6 -2.41871 -0.00001 0.00018 -0.00013 0.00005 -2.41865 D7 -0.27786 0.00000 0.00011 -0.00016 -0.00006 -0.27792 D8 -1.27786 0.00001 0.00030 -0.00008 0.00022 -1.27764 D9 0.73875 0.00000 0.00029 -0.00007 0.00022 0.73897 D10 2.87960 0.00001 0.00022 -0.00011 0.00011 2.87970 D11 -0.27836 0.00002 -0.00004 0.00049 0.00044 -0.27792 D12 1.84757 0.00000 -0.00014 0.00048 0.00034 1.84791 D13 -2.41894 0.00000 -0.00014 0.00046 0.00032 -2.41862 D14 2.87946 0.00001 -0.00008 0.00032 0.00023 2.87970 D15 -1.27779 0.00000 -0.00018 0.00031 0.00013 -1.27766 D16 0.73888 0.00000 -0.00018 0.00030 0.00011 0.73900 D17 -1.34168 0.00000 -0.00036 0.00012 -0.00023 -1.34191 D18 2.90643 -0.00001 -0.00032 0.00016 -0.00016 2.90627 D19 0.77173 0.00000 -0.00027 0.00018 -0.00009 0.77164 D20 2.82785 0.00000 -0.00044 0.00017 -0.00027 2.82757 D21 0.79277 0.00000 -0.00040 0.00021 -0.00020 0.79257 D22 -1.34193 0.00001 -0.00036 0.00023 -0.00013 -1.34206 D23 0.80256 -0.00001 -0.00052 0.00010 -0.00042 0.80214 D24 -1.23251 -0.00001 -0.00048 0.00013 -0.00035 -1.23286 D25 2.91597 0.00000 -0.00044 0.00016 -0.00028 2.91569 D26 3.11499 0.00000 0.00000 0.00019 0.00019 3.11518 D27 1.07738 0.00000 0.00007 0.00020 0.00027 1.07765 D28 -1.03553 0.00000 0.00019 0.00013 0.00032 -1.03521 D29 -1.05527 0.00000 0.00002 0.00017 0.00018 -1.05509 D30 -3.09288 0.00000 0.00008 0.00018 0.00026 -3.09261 D31 1.07739 0.00000 0.00021 0.00011 0.00032 1.07771 D32 0.98218 0.00000 -0.00002 0.00021 0.00019 0.98237 D33 -1.05543 0.00000 0.00005 0.00022 0.00027 -1.05515 D34 3.11485 0.00000 0.00017 0.00015 0.00032 3.11517 D35 0.77212 0.00000 -0.00005 -0.00044 -0.00049 0.77163 D36 -1.34165 0.00000 0.00013 -0.00053 -0.00039 -1.34204 D37 2.91612 0.00000 0.00007 -0.00050 -0.00044 2.91568 D38 2.90660 0.00000 0.00011 -0.00047 -0.00036 2.90624 D39 0.79284 0.00000 0.00028 -0.00055 -0.00027 0.79257 D40 -1.23258 0.00000 0.00022 -0.00053 -0.00031 -1.23289 D41 -1.34147 0.00000 0.00006 -0.00052 -0.00046 -1.34193 D42 2.82795 0.00000 0.00024 -0.00060 -0.00037 2.82758 D43 0.80254 0.00000 0.00017 -0.00058 -0.00041 0.80212 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000811 0.001800 YES RMS Displacement 0.000199 0.001200 YES Predicted change in Energy=-5.134718D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3369 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0885 -DE/DX = 0.0 ! ! R3 R(1,5) 1.5008 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0885 -DE/DX = 0.0 ! ! R5 R(2,14) 1.5008 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1105 -DE/DX = 0.0 ! ! R7 R(5,7) 1.1079 -DE/DX = 0.0 ! ! R8 R(5,8) 1.537 -DE/DX = 0.0001 ! ! R9 R(8,9) 1.1071 -DE/DX = 0.0 ! ! R10 R(8,10) 1.1047 -DE/DX = 0.0 ! ! R11 R(8,11) 1.5348 -DE/DX = -0.0001 ! ! R12 R(11,12) 1.1047 -DE/DX = 0.0 ! ! R13 R(11,13) 1.107 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5373 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.1105 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1079 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.6588 -DE/DX = 0.0 ! ! A2 A(2,1,5) 123.4079 -DE/DX = 0.0 ! ! A3 A(3,1,5) 114.9269 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.6631 -DE/DX = 0.0 ! ! A5 A(1,2,14) 123.4065 -DE/DX = 0.0 ! ! A6 A(4,2,14) 114.9236 -DE/DX = 0.0 ! ! A7 A(1,5,6) 108.6074 -DE/DX = 0.0 ! ! A8 A(1,5,7) 110.0446 -DE/DX = 0.0 ! ! A9 A(1,5,8) 112.5178 -DE/DX = 0.0 ! ! A10 A(6,5,7) 105.9345 -DE/DX = 0.0 ! ! A11 A(6,5,8) 109.8204 -DE/DX = 0.0 ! ! A12 A(7,5,8) 109.6982 -DE/DX = 0.0 ! ! A13 A(5,8,9) 109.5511 -DE/DX = 0.0 ! ! A14 A(5,8,10) 110.0933 -DE/DX = 0.0 ! ! A15 A(5,8,11) 110.8744 -DE/DX = 0.0 ! ! A16 A(9,8,10) 106.3383 -DE/DX = 0.0 ! ! A17 A(9,8,11) 109.5982 -DE/DX = 0.0 ! ! A18 A(10,8,11) 110.2794 -DE/DX = 0.0 ! ! A19 A(8,11,12) 110.2738 -DE/DX = 0.0 ! ! A20 A(8,11,13) 109.613 -DE/DX = 0.0 ! ! A21 A(8,11,14) 110.865 -DE/DX = 0.0 ! ! A22 A(12,11,13) 106.3412 -DE/DX = 0.0 ! ! A23 A(12,11,14) 110.0948 -DE/DX = 0.0 ! ! A24 A(13,11,14) 109.5477 -DE/DX = 0.0 ! ! A25 A(2,14,11) 112.5084 -DE/DX = 0.0 ! ! A26 A(2,14,15) 108.6099 -DE/DX = 0.0 ! ! A27 A(2,14,16) 110.042 -DE/DX = 0.0 ! ! A28 A(11,14,15) 109.8334 -DE/DX = 0.0 ! ! A29 A(11,14,16) 109.6931 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.9371 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.4812 -DE/DX = 0.0 ! ! D2 D(3,1,2,14) -179.4902 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) -179.5127 -DE/DX = 0.0 ! ! D4 D(5,1,2,14) 1.4783 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 105.8747 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) -138.5817 -DE/DX = 0.0 ! ! D7 D(2,1,5,8) -15.9204 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) -73.2162 -DE/DX = 0.0 ! ! D9 D(3,1,5,7) 42.3274 -DE/DX = 0.0 ! ! D10 D(3,1,5,8) 164.9887 -DE/DX = 0.0 ! ! D11 D(1,2,14,11) -15.9491 -DE/DX = 0.0 ! ! D12 D(1,2,14,15) 105.858 -DE/DX = 0.0 ! ! D13 D(1,2,14,16) -138.5953 -DE/DX = 0.0 ! ! D14 D(4,2,14,11) 164.981 -DE/DX = 0.0 ! ! D15 D(4,2,14,15) -73.2119 -DE/DX = 0.0 ! ! D16 D(4,2,14,16) 42.3348 -DE/DX = 0.0 ! ! D17 D(1,5,8,9) -76.8725 -DE/DX = 0.0 ! ! D18 D(1,5,8,10) 166.5264 -DE/DX = 0.0 ! ! D19 D(1,5,8,11) 44.217 -DE/DX = 0.0 ! ! D20 D(6,5,8,9) 162.0236 -DE/DX = 0.0 ! ! D21 D(6,5,8,10) 45.4225 -DE/DX = 0.0 ! ! D22 D(6,5,8,11) -76.8869 -DE/DX = 0.0 ! ! D23 D(7,5,8,9) 45.9834 -DE/DX = 0.0 ! ! D24 D(7,5,8,10) -70.6177 -DE/DX = 0.0 ! ! D25 D(7,5,8,11) 167.0729 -DE/DX = 0.0 ! ! D26 D(5,8,11,12) 178.4759 -DE/DX = 0.0 ! ! D27 D(5,8,11,13) 61.7296 -DE/DX = 0.0 ! ! D28 D(5,8,11,14) -59.3315 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) -60.4625 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) -177.2088 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) 61.7301 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) 56.2749 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) -60.4714 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) 178.4675 -DE/DX = 0.0 ! ! D35 D(8,11,14,2) 44.2392 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) -76.8706 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) 167.0815 -DE/DX = 0.0 ! ! D38 D(12,11,14,2) 166.5361 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 45.4263 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -70.6215 -DE/DX = 0.0 ! ! D41 D(13,11,14,2) -76.8604 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 162.0297 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 45.9819 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.244201 -1.446880 -1.368074 2 6 0 1.917875 -0.297250 -1.258789 3 1 0 1.755867 -2.406308 -1.418664 4 1 0 3.004985 -0.274604 -1.208214 5 6 0 -0.252325 -1.522960 -1.451469 6 1 0 -0.537177 -1.762952 -2.497656 7 1 0 -0.624767 -2.364224 -0.834215 8 6 0 -0.933494 -0.216952 -1.012391 9 1 0 -0.921448 -0.146069 0.092333 10 1 0 -1.996881 -0.224262 -1.311758 11 6 0 -0.219776 1.001264 -1.614240 12 1 0 -0.733341 1.932393 -1.314747 13 1 0 -0.275509 0.956308 -2.718957 14 6 0 1.252741 1.045458 -1.174879 15 1 0 1.322942 1.410950 -0.128612 16 1 0 1.804539 1.781749 -1.791991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336947 0.000000 3 H 1.088515 2.121305 0.000000 4 H 2.121355 1.088521 2.479667 0.000000 5 C 1.500778 2.499852 2.194132 3.496804 0.000000 6 H 2.132877 3.116145 2.614609 4.052747 1.110515 7 H 2.149318 3.304190 2.451687 4.204936 1.107899 8 C 2.526181 2.863122 3.491561 3.943766 1.537022 9 H 2.918036 3.148038 3.815731 4.138215 2.174139 10 H 3.464474 3.915794 4.342334 5.003191 2.179360 11 C 2.863082 2.526270 3.943725 3.491674 2.529676 12 H 3.915738 3.464590 5.003127 4.342496 3.491351 13 H 3.147969 2.917950 4.138168 3.815642 2.784570 14 C 2.499829 1.500770 3.496750 2.194091 2.989732 15 H 3.116032 2.132883 4.052544 2.614555 3.583189 16 H 3.304198 2.149276 4.204945 2.451623 3.907396 6 7 8 9 10 6 H 0.000000 7 H 1.770942 0.000000 8 C 2.180183 2.176656 0.000000 9 H 3.077340 2.422131 1.107061 0.000000 10 H 2.429950 2.586538 1.104746 1.770351 0.000000 11 C 2.919257 3.478357 1.534819 2.172812 2.179796 12 H 3.885014 4.324768 2.179717 2.516995 2.499540 13 H 2.740770 3.834079 2.172982 3.088013 2.517354 14 C 3.583394 3.907303 2.529764 2.784360 3.491556 15 H 4.375622 4.306203 2.919355 2.740513 3.885225 16 H 4.306565 4.899791 3.478420 3.833818 4.324984 11 12 13 14 15 11 C 0.000000 12 H 1.104738 0.000000 13 H 1.107035 1.770356 0.000000 14 C 1.537302 2.179619 2.174321 0.000000 15 H 2.180577 2.430457 3.077602 1.110489 0.000000 16 H 2.176833 2.586753 2.422234 1.107895 1.770948 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.666192 1.307392 0.044059 2 6 0 0.667860 1.306598 -0.043882 3 1 0 -1.235466 2.234255 0.085496 4 1 0 1.238307 2.232744 -0.085374 5 6 0 -1.490421 0.055177 0.114328 6 1 0 -1.858274 -0.068994 1.154765 7 1 0 -2.394485 0.159681 -0.517485 8 6 0 -0.701823 -1.193299 -0.312122 9 1 0 -0.616915 -1.218835 -1.415627 10 1 0 -1.251022 -2.106734 -0.021466 11 6 0 0.700255 -1.194234 0.312253 12 1 0 1.248147 -2.108424 0.021537 13 1 0 0.615599 -1.219496 1.415757 14 6 0 1.490535 0.053395 -0.114571 15 1 0 1.857996 -0.071080 -1.155083 16 1 0 2.394835 0.156708 0.517093 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7113174 4.5412078 2.5448192 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07418 -0.94993 -0.94370 -0.78953 -0.76557 Alpha occ. eigenvalues -- -0.64368 -0.61394 -0.55263 -0.52876 -0.50813 Alpha occ. eigenvalues -- -0.48656 -0.47826 -0.47268 -0.41842 -0.41194 Alpha occ. eigenvalues -- -0.40130 -0.34559 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15375 0.16946 0.17366 Alpha virt. eigenvalues -- 0.18256 0.20904 0.21339 0.21869 0.22411 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23762 0.23942 0.24169 Alpha virt. eigenvalues -- 0.24413 0.24682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156621 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.156654 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.867976 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.867971 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.256207 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860932 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867458 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.245278 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867557 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.877966 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.245230 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877978 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.867564 0.000000 0.000000 0.000000 14 C 0.000000 4.256202 0.000000 0.000000 15 H 0.000000 0.000000 0.860935 0.000000 16 H 0.000000 0.000000 0.000000 0.867471 Mulliken charges: 1 1 C -0.156621 2 C -0.156654 3 H 0.132024 4 H 0.132029 5 C -0.256207 6 H 0.139068 7 H 0.132542 8 C -0.245278 9 H 0.132443 10 H 0.122034 11 C -0.245230 12 H 0.122022 13 H 0.132436 14 C -0.256202 15 H 0.139065 16 H 0.132529 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024596 2 C -0.024626 5 C 0.015404 8 C 0.009198 11 C 0.009228 14 C 0.015392 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= -0.3718 Z= -0.0003 Tot= 0.3718 N-N= 1.464414389582D+02 E-N=-2.509580135301D+02 KE=-2.116766961351D+01 1|1| IMPERIAL COLLEGE-CHWS-104|FOpt|RPM6|ZDO|C6H10|SMW415|09-Mar-2018| 0||# opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine||Ti tle Card Required||0,1|C,1.2442011963,-1.4468795436,-1.368074354|C,1.9 178752129,-0.2972498278,-1.2587885232|H,1.75586652,-2.4063082159,-1.41 86635463|H,3.0049851763,-0.2746039805,-1.2082138907|C,-0.2523251302,-1 .5229597059,-1.4514690223|H,-0.5371774445,-1.7629524637,-2.4976556477| H,-0.624767143,-2.364223714,-0.834214912|C,-0.9334941973,-0.2169523022 ,-1.0123905914|H,-0.9214478078,-0.1460692733,0.0923334672|H,-1.9968805 45,-0.2242616482,-1.3117577838|C,-0.2197764674,1.0012644884,-1.6142401 279|H,-0.7333411148,1.932392976,-1.3147467261|H,-0.2755087096,0.956307 5819,-2.7189567018|C,1.2527406855,1.0454582155,-1.1748788425|H,1.32294 21465,1.4109495136,-0.1286117909|H,1.8045386621,1.7817488098,-1.791990 9764||Version=EM64W-G09RevD.01|State=1-A|HF=-0.006185|RMSD=9.767e-009| RMSF=3.590e-005|Dipole=-0.1262342,0.073904,0.0001139|PG=C01 [X(C6H10)] ||@ THEREFORE SHALL EVIL COME UPON THEE... THOU SHALT NOT KNOW FROM WHENCE IT RISETH... AND MISCHIEF SHALL FALL UPON THEE... THOU SHALT NOT BE ABLE TO PUT IT OFF... AND DESOLATION SHALL COME UPON THEE SUDDENLY... WHICH THOU SHALT NOT KNOW... ISAIAH 47.11 Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 09 16:57:22 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 1\TS\Product_OPT1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2442011963,-1.4468795436,-1.368074354 C,0,1.9178752129,-0.2972498278,-1.2587885232 H,0,1.75586652,-2.4063082159,-1.4186635463 H,0,3.0049851763,-0.2746039805,-1.2082138907 C,0,-0.2523251302,-1.5229597059,-1.4514690223 H,0,-0.5371774445,-1.7629524637,-2.4976556477 H,0,-0.624767143,-2.364223714,-0.834214912 C,0,-0.9334941973,-0.2169523022,-1.0123905914 H,0,-0.9214478078,-0.1460692733,0.0923334672 H,0,-1.996880545,-0.2242616482,-1.3117577838 C,0,-0.2197764674,1.0012644884,-1.6142401279 H,0,-0.7333411148,1.932392976,-1.3147467261 H,0,-0.2755087096,0.9563075819,-2.7189567018 C,0,1.2527406855,1.0454582155,-1.1748788425 H,0,1.3229421465,1.4109495136,-0.1286117909 H,0,1.8045386621,1.7817488098,-1.7919909764 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3369 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0885 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.5008 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0885 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.5008 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1105 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.1079 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.537 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.1071 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.1047 calculate D2E/DX2 analytically ! ! R11 R(8,11) 1.5348 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.1047 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.107 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.5373 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1105 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1079 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.6588 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 123.4079 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 114.9269 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 121.6631 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 123.4065 calculate D2E/DX2 analytically ! ! A6 A(4,2,14) 114.9236 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 108.6074 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 110.0446 calculate D2E/DX2 analytically ! ! A9 A(1,5,8) 112.5178 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 105.9345 calculate D2E/DX2 analytically ! ! A11 A(6,5,8) 109.8204 calculate D2E/DX2 analytically ! ! A12 A(7,5,8) 109.6982 calculate D2E/DX2 analytically ! ! A13 A(5,8,9) 109.5511 calculate D2E/DX2 analytically ! ! A14 A(5,8,10) 110.0933 calculate D2E/DX2 analytically ! ! A15 A(5,8,11) 110.8744 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 106.3383 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 109.5982 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 110.2794 calculate D2E/DX2 analytically ! ! A19 A(8,11,12) 110.2738 calculate D2E/DX2 analytically ! ! A20 A(8,11,13) 109.613 calculate D2E/DX2 analytically ! ! A21 A(8,11,14) 110.865 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 106.3412 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 110.0948 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 109.5477 calculate D2E/DX2 analytically ! ! A25 A(2,14,11) 112.5084 calculate D2E/DX2 analytically ! ! A26 A(2,14,15) 108.6099 calculate D2E/DX2 analytically ! ! A27 A(2,14,16) 110.042 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 109.8334 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 109.6931 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 105.9371 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.4812 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,14) -179.4902 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,4) -179.5127 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,14) 1.4783 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 105.8747 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) -138.5817 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,8) -15.9204 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) -73.2162 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,7) 42.3274 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,8) 164.9887 calculate D2E/DX2 analytically ! ! D11 D(1,2,14,11) -15.9491 calculate D2E/DX2 analytically ! ! D12 D(1,2,14,15) 105.858 calculate D2E/DX2 analytically ! ! D13 D(1,2,14,16) -138.5953 calculate D2E/DX2 analytically ! ! D14 D(4,2,14,11) 164.981 calculate D2E/DX2 analytically ! ! D15 D(4,2,14,15) -73.2119 calculate D2E/DX2 analytically ! ! D16 D(4,2,14,16) 42.3348 calculate D2E/DX2 analytically ! ! D17 D(1,5,8,9) -76.8725 calculate D2E/DX2 analytically ! ! D18 D(1,5,8,10) 166.5264 calculate D2E/DX2 analytically ! ! D19 D(1,5,8,11) 44.217 calculate D2E/DX2 analytically ! ! D20 D(6,5,8,9) 162.0236 calculate D2E/DX2 analytically ! ! D21 D(6,5,8,10) 45.4225 calculate D2E/DX2 analytically ! ! D22 D(6,5,8,11) -76.8869 calculate D2E/DX2 analytically ! ! D23 D(7,5,8,9) 45.9834 calculate D2E/DX2 analytically ! ! D24 D(7,5,8,10) -70.6177 calculate D2E/DX2 analytically ! ! D25 D(7,5,8,11) 167.0729 calculate D2E/DX2 analytically ! ! D26 D(5,8,11,12) 178.4759 calculate D2E/DX2 analytically ! ! D27 D(5,8,11,13) 61.7296 calculate D2E/DX2 analytically ! ! D28 D(5,8,11,14) -59.3315 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,12) -60.4625 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,13) -177.2088 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,14) 61.7301 calculate D2E/DX2 analytically ! ! D32 D(10,8,11,12) 56.2749 calculate D2E/DX2 analytically ! ! D33 D(10,8,11,13) -60.4714 calculate D2E/DX2 analytically ! ! D34 D(10,8,11,14) 178.4675 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,2) 44.2392 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,15) -76.8706 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,16) 167.0815 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,2) 166.5361 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 45.4263 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -70.6215 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,2) -76.8604 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 162.0297 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 45.9819 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.244201 -1.446880 -1.368074 2 6 0 1.917875 -0.297250 -1.258789 3 1 0 1.755867 -2.406308 -1.418664 4 1 0 3.004985 -0.274604 -1.208214 5 6 0 -0.252325 -1.522960 -1.451469 6 1 0 -0.537177 -1.762952 -2.497656 7 1 0 -0.624767 -2.364224 -0.834215 8 6 0 -0.933494 -0.216952 -1.012391 9 1 0 -0.921448 -0.146069 0.092333 10 1 0 -1.996881 -0.224262 -1.311758 11 6 0 -0.219776 1.001264 -1.614240 12 1 0 -0.733341 1.932393 -1.314747 13 1 0 -0.275509 0.956308 -2.718957 14 6 0 1.252741 1.045458 -1.174879 15 1 0 1.322942 1.410950 -0.128612 16 1 0 1.804539 1.781749 -1.791991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336947 0.000000 3 H 1.088515 2.121305 0.000000 4 H 2.121355 1.088521 2.479667 0.000000 5 C 1.500778 2.499852 2.194132 3.496804 0.000000 6 H 2.132877 3.116145 2.614609 4.052747 1.110515 7 H 2.149318 3.304190 2.451687 4.204936 1.107899 8 C 2.526181 2.863122 3.491561 3.943766 1.537022 9 H 2.918036 3.148038 3.815731 4.138215 2.174139 10 H 3.464474 3.915794 4.342334 5.003191 2.179360 11 C 2.863082 2.526270 3.943725 3.491674 2.529676 12 H 3.915738 3.464590 5.003127 4.342496 3.491351 13 H 3.147969 2.917950 4.138168 3.815642 2.784570 14 C 2.499829 1.500770 3.496750 2.194091 2.989732 15 H 3.116032 2.132883 4.052544 2.614555 3.583189 16 H 3.304198 2.149276 4.204945 2.451623 3.907396 6 7 8 9 10 6 H 0.000000 7 H 1.770942 0.000000 8 C 2.180183 2.176656 0.000000 9 H 3.077340 2.422131 1.107061 0.000000 10 H 2.429950 2.586538 1.104746 1.770351 0.000000 11 C 2.919257 3.478357 1.534819 2.172812 2.179796 12 H 3.885014 4.324768 2.179717 2.516995 2.499540 13 H 2.740770 3.834079 2.172982 3.088013 2.517354 14 C 3.583394 3.907303 2.529764 2.784360 3.491556 15 H 4.375622 4.306203 2.919355 2.740513 3.885225 16 H 4.306565 4.899791 3.478420 3.833818 4.324984 11 12 13 14 15 11 C 0.000000 12 H 1.104738 0.000000 13 H 1.107035 1.770356 0.000000 14 C 1.537302 2.179619 2.174321 0.000000 15 H 2.180577 2.430457 3.077602 1.110489 0.000000 16 H 2.176833 2.586753 2.422234 1.107895 1.770948 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.666192 1.307392 0.044059 2 6 0 0.667860 1.306598 -0.043882 3 1 0 -1.235466 2.234255 0.085496 4 1 0 1.238307 2.232744 -0.085374 5 6 0 -1.490421 0.055177 0.114328 6 1 0 -1.858274 -0.068994 1.154765 7 1 0 -2.394485 0.159681 -0.517485 8 6 0 -0.701823 -1.193299 -0.312122 9 1 0 -0.616915 -1.218835 -1.415627 10 1 0 -1.251022 -2.106734 -0.021466 11 6 0 0.700255 -1.194234 0.312253 12 1 0 1.248147 -2.108424 0.021537 13 1 0 0.615599 -1.219496 1.415757 14 6 0 1.490535 0.053395 -0.114571 15 1 0 1.857996 -0.071080 -1.155083 16 1 0 2.394835 0.156708 0.517093 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7113174 4.5412078 2.5448192 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4414389582 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 1\TS\Product_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618501484408E-02 A.U. after 2 cycles NFock= 1 Conv=0.19D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.68D-01 Max=3.40D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.61D-02 Max=1.87D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.25D-03 Max=5.60D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.36D-04 Max=4.59D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.06D-04 Max=5.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.71D-05 Max=8.39D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.21D-06 Max=1.09D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=2.72D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=3.18D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.00D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07418 -0.94993 -0.94370 -0.78953 -0.76557 Alpha occ. eigenvalues -- -0.64368 -0.61394 -0.55263 -0.52876 -0.50813 Alpha occ. eigenvalues -- -0.48656 -0.47826 -0.47268 -0.41842 -0.41194 Alpha occ. eigenvalues -- -0.40130 -0.34559 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15375 0.16946 0.17366 Alpha virt. eigenvalues -- 0.18256 0.20904 0.21339 0.21869 0.22411 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23762 0.23942 0.24169 Alpha virt. eigenvalues -- 0.24413 0.24682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156621 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.156654 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.867976 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.867971 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.256207 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860932 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867458 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.245279 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867557 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.877966 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.245230 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877978 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.867564 0.000000 0.000000 0.000000 14 C 0.000000 4.256202 0.000000 0.000000 15 H 0.000000 0.000000 0.860935 0.000000 16 H 0.000000 0.000000 0.000000 0.867471 Mulliken charges: 1 1 C -0.156621 2 C -0.156654 3 H 0.132024 4 H 0.132029 5 C -0.256207 6 H 0.139068 7 H 0.132542 8 C -0.245279 9 H 0.132443 10 H 0.122034 11 C -0.245230 12 H 0.122022 13 H 0.132436 14 C -0.256202 15 H 0.139065 16 H 0.132529 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024596 2 C -0.024626 5 C 0.015404 8 C 0.009198 11 C 0.009228 14 C 0.015392 APT charges: 1 1 C -0.129074 2 C -0.129126 3 H 0.139656 4 H 0.139663 5 C -0.292190 6 H 0.132889 7 H 0.134536 8 C -0.217296 9 H 0.117537 10 H 0.113926 11 C -0.217215 12 H 0.113904 13 H 0.117526 14 C -0.292153 15 H 0.132879 16 H 0.134511 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.010582 2 C 0.010537 5 C -0.024765 8 C 0.014167 11 C 0.014215 14 C -0.024763 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= -0.3718 Z= -0.0003 Tot= 0.3718 N-N= 1.464414389582D+02 E-N=-2.509580135217D+02 KE=-2.116766961548D+01 Exact polarizability: 59.573 -0.009 39.687 -2.193 0.000 28.854 Approx polarizability: 42.266 -0.007 26.398 -1.782 0.000 20.191 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.1482 -1.3577 -0.0087 0.0221 0.1392 5.7860 Low frequencies --- 119.4466 243.8784 343.3294 Diagonal vibrational polarizability: 3.6258278 1.9674703 6.5510100 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 119.4462 243.8782 343.3294 Red. masses -- 1.7422 1.7378 1.8422 Frc consts -- 0.0146 0.0609 0.1279 IR Inten -- 0.8577 0.2427 0.0134 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.09 0.00 -0.02 0.06 0.01 -0.02 0.18 2 6 0.02 0.00 0.09 0.00 -0.02 -0.06 -0.01 -0.02 -0.18 3 1 0.03 0.00 0.26 0.00 -0.03 0.13 0.05 -0.01 0.43 4 1 0.03 0.00 0.26 0.00 -0.03 -0.13 -0.05 -0.01 -0.43 5 6 -0.02 0.01 -0.14 0.01 -0.04 0.05 -0.05 0.01 -0.04 6 1 -0.30 0.02 -0.24 0.12 -0.15 0.08 -0.35 -0.07 -0.16 7 1 0.15 0.05 -0.38 -0.05 -0.01 0.15 0.13 0.12 -0.29 8 6 0.01 -0.04 0.06 0.06 0.05 -0.13 -0.01 0.01 0.02 9 1 0.02 -0.21 0.06 0.25 0.32 -0.12 -0.02 -0.03 0.02 10 1 0.01 0.00 0.19 0.04 -0.03 -0.44 0.01 0.01 0.05 11 6 0.01 0.04 0.06 -0.06 0.05 0.13 0.01 0.01 -0.02 12 1 0.01 0.00 0.19 -0.04 -0.03 0.44 -0.01 0.01 -0.05 13 1 0.02 0.21 0.06 -0.25 0.32 0.12 0.02 -0.03 -0.02 14 6 -0.02 -0.01 -0.14 -0.01 -0.04 -0.05 0.05 0.01 0.04 15 1 -0.30 -0.02 -0.24 -0.12 -0.15 -0.08 0.35 -0.07 0.16 16 1 0.15 -0.05 -0.38 0.05 -0.01 -0.16 -0.13 0.12 0.29 4 5 6 A A A Frequencies -- 469.5158 480.0943 672.2337 Red. masses -- 2.7745 4.2415 1.7008 Frc consts -- 0.3604 0.5760 0.4529 IR Inten -- 7.2684 0.2508 43.4822 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.10 -0.01 0.01 0.19 0.08 0.09 -0.12 0.00 2 6 -0.11 -0.10 -0.01 -0.01 0.19 -0.08 0.09 0.12 0.00 3 1 -0.03 0.14 -0.05 -0.12 0.09 0.24 0.01 -0.14 -0.31 4 1 -0.03 -0.14 -0.05 0.12 0.09 -0.24 0.01 0.14 -0.31 5 6 -0.05 0.09 -0.01 0.27 0.00 -0.04 -0.05 -0.05 0.04 6 1 -0.20 0.09 -0.08 0.32 -0.07 -0.03 -0.34 -0.01 -0.08 7 1 0.04 -0.04 -0.17 0.24 0.02 -0.01 0.11 0.07 -0.20 8 6 0.14 0.16 0.06 0.04 -0.17 -0.05 -0.03 0.01 0.03 9 1 0.31 0.38 0.05 0.07 -0.29 -0.04 0.10 0.28 0.01 10 1 0.05 0.13 -0.22 -0.13 -0.04 0.01 0.00 -0.09 -0.27 11 6 0.14 -0.16 0.06 -0.04 -0.17 0.05 -0.03 -0.01 0.03 12 1 0.05 -0.13 -0.22 0.13 -0.04 -0.01 0.00 0.09 -0.27 13 1 0.31 -0.38 0.05 -0.07 -0.29 0.04 0.10 -0.28 0.01 14 6 -0.05 -0.09 -0.01 -0.27 0.00 0.04 -0.05 0.05 0.04 15 1 -0.20 -0.09 -0.08 -0.32 -0.07 0.03 -0.34 0.01 -0.08 16 1 0.04 0.04 -0.17 -0.24 0.02 0.01 0.11 -0.07 -0.20 7 8 9 A A A Frequencies -- 764.0220 806.2112 918.5628 Red. masses -- 1.3112 1.3468 2.3135 Frc consts -- 0.4510 0.5158 1.1501 IR Inten -- 31.2996 6.5381 18.5043 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.07 0.00 0.03 -0.02 0.05 -0.12 0.01 2 6 0.03 0.05 -0.07 0.00 0.03 0.02 0.05 0.12 0.01 3 1 0.05 -0.07 0.57 -0.05 0.01 -0.24 0.02 -0.12 -0.04 4 1 0.05 0.07 0.57 0.05 0.01 0.24 0.02 0.12 -0.04 5 6 -0.03 -0.02 -0.03 0.04 -0.01 0.09 -0.12 0.02 -0.01 6 1 0.13 0.11 0.05 -0.33 0.10 -0.06 0.01 -0.07 0.03 7 1 -0.13 -0.08 0.11 0.25 -0.03 -0.27 -0.23 0.03 0.17 8 6 -0.01 0.01 0.05 0.01 -0.04 0.06 0.09 0.13 -0.04 9 1 0.15 0.16 0.04 0.05 0.29 0.03 -0.17 -0.21 -0.02 10 1 -0.03 -0.04 -0.17 -0.01 -0.11 -0.25 0.10 0.24 0.44 11 6 -0.01 -0.01 0.05 -0.01 -0.04 -0.05 0.09 -0.13 -0.04 12 1 -0.03 0.04 -0.17 0.01 -0.11 0.25 0.10 -0.24 0.44 13 1 0.15 -0.16 0.04 -0.05 0.29 -0.03 -0.17 0.21 -0.02 14 6 -0.03 0.02 -0.03 -0.04 -0.01 -0.09 -0.12 -0.02 -0.01 15 1 0.13 -0.11 0.05 0.33 0.10 0.06 0.01 0.06 0.03 16 1 -0.13 0.08 0.11 -0.25 -0.02 0.27 -0.23 -0.03 0.17 10 11 12 A A A Frequencies -- 929.1902 942.4657 960.6730 Red. masses -- 1.6663 1.5031 1.9389 Frc consts -- 0.8476 0.7867 1.0543 IR Inten -- 5.9540 4.4345 0.6174 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.06 0.02 -0.01 0.08 0.00 -0.05 -0.11 2 6 0.01 0.05 0.06 0.02 0.01 0.08 0.00 -0.05 0.11 3 1 0.05 0.06 0.48 0.00 0.00 -0.34 -0.01 -0.09 0.54 4 1 -0.05 0.06 -0.48 0.00 0.00 -0.34 0.01 -0.09 -0.54 5 6 -0.08 0.03 -0.03 -0.03 0.00 -0.11 0.09 -0.04 0.01 6 1 0.05 0.20 0.04 0.32 -0.10 0.03 -0.02 0.12 -0.01 7 1 -0.15 -0.03 0.09 -0.22 0.03 0.22 0.15 -0.23 -0.14 8 6 -0.07 -0.10 0.03 -0.02 -0.01 0.05 0.07 0.10 0.05 9 1 0.05 0.20 0.02 0.34 -0.02 0.06 -0.02 0.07 0.02 10 1 -0.11 -0.14 -0.29 -0.13 0.01 -0.14 0.15 0.05 0.12 11 6 0.07 -0.10 -0.03 -0.02 0.01 0.05 -0.07 0.10 -0.05 12 1 0.11 -0.14 0.29 -0.13 -0.01 -0.14 -0.15 0.05 -0.12 13 1 -0.05 0.20 -0.02 0.34 0.02 0.06 0.02 0.07 -0.02 14 6 0.08 0.03 0.03 -0.03 0.00 -0.11 -0.09 -0.04 -0.01 15 1 -0.05 0.20 -0.04 0.32 0.10 0.03 0.02 0.12 0.01 16 1 0.15 -0.03 -0.09 -0.22 -0.03 0.22 -0.15 -0.23 0.14 13 14 15 A A A Frequencies -- 995.0963 1027.9585 1071.6991 Red. masses -- 1.9158 2.1217 2.0047 Frc consts -- 1.1177 1.3209 1.3566 IR Inten -- 15.8001 9.1415 0.9154 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.08 0.00 -0.04 0.15 0.03 -0.02 0.05 -0.11 2 6 0.05 -0.08 0.00 0.04 0.15 -0.03 0.02 0.05 0.11 3 1 0.32 0.23 -0.03 -0.24 0.01 -0.03 -0.02 0.04 0.21 4 1 0.32 -0.23 -0.03 0.24 0.01 0.03 0.02 0.04 -0.21 5 6 -0.14 0.02 0.02 -0.10 -0.10 -0.01 -0.05 -0.01 0.11 6 1 -0.04 0.03 0.03 -0.04 -0.17 -0.01 -0.29 -0.33 -0.06 7 1 -0.15 0.01 0.09 -0.13 -0.42 0.02 0.09 0.30 -0.07 8 6 0.05 -0.10 -0.02 0.06 0.01 0.03 -0.02 -0.02 -0.12 9 1 -0.04 0.05 -0.02 -0.03 -0.02 0.01 -0.08 -0.28 -0.08 10 1 0.41 -0.31 -0.05 0.35 -0.17 0.09 -0.01 0.04 0.13 11 6 0.05 0.10 -0.02 -0.06 0.01 -0.03 0.02 -0.02 0.12 12 1 0.41 0.30 -0.05 -0.36 -0.17 -0.09 0.01 0.04 -0.13 13 1 -0.04 -0.05 -0.02 0.03 -0.02 -0.01 0.08 -0.28 0.08 14 6 -0.14 -0.02 0.02 0.10 -0.10 0.01 0.05 -0.01 -0.11 15 1 -0.04 -0.03 0.03 0.04 -0.17 0.01 0.29 -0.33 0.06 16 1 -0.15 -0.01 0.09 0.13 -0.42 -0.02 -0.09 0.30 0.07 16 17 18 A A A Frequencies -- 1108.9091 1122.2067 1156.1849 Red. masses -- 1.1196 1.2320 1.1445 Frc consts -- 0.8112 0.9141 0.9014 IR Inten -- 4.2329 1.7879 0.9650 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.05 -0.01 0.00 0.01 -0.03 -0.03 -0.01 2 6 0.00 0.02 0.05 0.01 0.00 -0.01 -0.03 0.03 -0.01 3 1 -0.09 -0.06 -0.11 0.14 0.10 -0.01 -0.23 -0.14 0.02 4 1 -0.09 0.06 -0.11 -0.14 0.10 0.01 -0.23 0.14 0.02 5 6 0.02 0.01 -0.04 -0.04 0.03 0.05 0.03 0.05 -0.03 6 1 0.08 0.46 0.05 -0.09 0.17 0.04 0.10 -0.05 -0.01 7 1 -0.03 -0.35 -0.02 -0.02 -0.37 -0.04 0.01 0.48 0.07 8 6 -0.01 0.01 0.00 0.07 -0.02 -0.02 0.00 -0.01 0.03 9 1 -0.26 0.18 -0.02 0.27 -0.24 0.01 -0.17 0.19 0.01 10 1 0.13 -0.07 0.01 -0.32 0.22 0.03 0.28 -0.16 0.02 11 6 -0.01 -0.01 0.00 -0.07 -0.02 0.02 0.00 0.01 0.03 12 1 0.13 0.07 0.01 0.32 0.22 -0.03 0.28 0.16 0.02 13 1 -0.26 -0.18 -0.02 -0.27 -0.24 -0.01 -0.17 -0.19 0.01 14 6 0.02 -0.01 -0.04 0.04 0.03 -0.05 0.03 -0.05 -0.03 15 1 0.08 -0.46 0.05 0.09 0.17 -0.04 0.10 0.05 -0.01 16 1 -0.03 0.35 -0.02 0.02 -0.37 0.04 0.01 -0.48 0.07 19 20 21 A A A Frequencies -- 1168.7304 1184.3644 1193.3016 Red. masses -- 1.2403 1.4392 1.3884 Frc consts -- 0.9982 1.1895 1.1649 IR Inten -- 0.1106 1.4441 0.1888 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 0.00 0.00 -0.03 -0.02 -0.04 0.01 2 6 -0.01 -0.02 -0.01 0.00 0.00 0.02 -0.02 0.04 0.01 3 1 0.34 0.20 -0.03 0.32 0.20 0.00 -0.16 -0.11 0.01 4 1 -0.34 0.20 0.03 -0.32 0.20 0.00 -0.17 0.12 0.01 5 6 -0.01 0.04 0.02 -0.01 0.03 -0.01 -0.02 0.07 0.05 6 1 0.02 0.26 0.04 0.07 -0.49 -0.04 -0.04 0.46 0.08 7 1 0.03 -0.01 -0.04 -0.01 0.16 0.04 0.03 0.17 -0.01 8 6 0.05 -0.04 -0.05 0.08 -0.01 0.11 0.03 -0.06 -0.06 9 1 -0.15 -0.04 -0.06 0.22 0.04 0.09 0.36 -0.25 -0.02 10 1 0.42 -0.23 0.07 0.03 -0.04 -0.04 -0.07 0.02 -0.04 11 6 -0.05 -0.04 0.05 -0.08 -0.01 -0.11 0.03 0.06 -0.06 12 1 -0.42 -0.23 -0.07 -0.03 -0.04 0.04 -0.07 -0.02 -0.04 13 1 0.14 -0.04 0.06 -0.22 0.04 -0.09 0.36 0.25 -0.02 14 6 0.01 0.05 -0.02 0.01 0.03 0.01 -0.02 -0.07 0.05 15 1 -0.02 0.27 -0.05 -0.07 -0.49 0.04 -0.04 -0.46 0.08 16 1 -0.03 -0.01 0.04 0.01 0.16 -0.04 0.03 -0.17 -0.01 22 23 24 A A A Frequencies -- 1225.9626 1268.1872 1269.7464 Red. masses -- 1.0646 1.0976 1.1224 Frc consts -- 0.9428 1.0401 1.0662 IR Inten -- 1.0028 58.6958 0.0125 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 1 0.23 0.15 -0.01 -0.03 -0.01 0.00 -0.06 -0.03 0.00 4 1 -0.23 0.15 0.01 -0.03 0.01 0.00 0.06 -0.03 0.00 5 6 0.02 0.00 -0.01 0.06 0.01 -0.02 -0.07 0.00 0.02 6 1 -0.03 -0.23 -0.06 -0.46 0.03 -0.18 0.45 -0.04 0.18 7 1 -0.01 -0.31 -0.03 -0.26 -0.04 0.42 0.25 0.04 -0.40 8 6 -0.03 0.00 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 9 1 -0.43 0.20 -0.06 -0.01 -0.06 0.00 -0.11 -0.03 0.00 10 1 -0.18 0.10 -0.02 0.01 -0.03 -0.08 -0.07 0.03 -0.07 11 6 0.03 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 12 1 0.18 0.10 0.02 0.01 0.03 -0.08 0.07 0.03 0.07 13 1 0.43 0.20 0.06 -0.01 0.06 0.00 0.11 -0.03 0.00 14 6 -0.02 0.00 0.01 0.06 -0.01 -0.02 0.07 0.00 -0.02 15 1 0.03 -0.23 0.06 -0.45 -0.03 -0.18 -0.46 -0.04 -0.18 16 1 0.01 -0.31 0.03 -0.26 0.04 0.41 -0.25 0.04 0.41 25 26 27 A A A Frequencies -- 1283.4094 1289.0302 1293.3164 Red. masses -- 2.0692 1.0996 1.2389 Frc consts -- 2.0081 1.0765 1.2210 IR Inten -- 0.0280 19.3529 8.7769 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 2 6 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 3 1 0.38 0.26 -0.03 -0.02 -0.02 0.00 0.01 0.00 0.00 4 1 -0.38 0.26 0.03 0.02 -0.02 0.00 0.02 0.00 0.00 5 6 0.03 -0.10 0.00 0.01 0.01 0.00 0.01 0.04 0.00 6 1 0.07 0.03 0.04 -0.07 0.02 -0.02 -0.06 -0.10 -0.04 7 1 0.10 -0.09 -0.13 -0.04 0.02 0.07 -0.03 -0.10 0.04 8 6 -0.17 0.08 0.00 0.03 0.04 0.04 0.00 -0.08 -0.03 9 1 0.33 -0.23 0.05 -0.27 -0.41 0.01 0.17 0.48 -0.02 10 1 0.09 -0.10 -0.10 -0.04 -0.10 -0.48 -0.11 0.15 0.41 11 6 0.17 0.08 0.00 -0.03 0.04 -0.04 0.00 0.08 -0.03 12 1 -0.10 -0.10 0.10 0.04 -0.10 0.48 -0.11 -0.15 0.41 13 1 -0.34 -0.24 -0.05 0.27 -0.41 -0.01 0.17 -0.48 -0.02 14 6 -0.03 -0.10 0.00 -0.01 0.00 0.00 0.01 -0.04 0.00 15 1 -0.07 0.04 -0.04 0.07 0.02 0.02 -0.06 0.10 -0.04 16 1 -0.10 -0.09 0.13 0.04 0.02 -0.07 -0.03 0.10 0.04 28 29 30 A A A Frequencies -- 1308.2032 1323.8353 1344.8605 Red. masses -- 1.8245 1.2996 1.7432 Frc consts -- 1.8397 1.3420 1.8576 IR Inten -- 11.6626 3.9843 25.2123 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.00 0.05 0.04 -0.01 0.00 -0.05 0.00 2 6 -0.01 0.06 0.00 0.05 -0.04 -0.01 0.00 -0.05 0.00 3 1 -0.05 -0.06 0.01 -0.35 -0.22 0.03 -0.21 -0.17 0.02 4 1 -0.05 0.06 0.01 -0.35 0.22 0.03 0.21 -0.17 -0.02 5 6 -0.02 0.14 0.01 -0.01 0.07 0.02 0.02 0.16 0.02 6 1 0.05 -0.26 -0.02 0.00 -0.24 -0.03 0.02 -0.31 -0.03 7 1 -0.01 -0.21 -0.05 0.00 -0.32 -0.06 0.03 -0.39 -0.09 8 6 0.08 -0.08 0.03 -0.05 0.03 -0.01 -0.08 -0.01 -0.01 9 1 -0.37 -0.06 0.00 0.21 -0.11 0.01 0.16 -0.12 0.02 10 1 -0.28 0.04 -0.34 0.27 -0.15 0.04 0.24 -0.19 -0.06 11 6 0.08 0.08 0.03 -0.05 -0.03 -0.01 0.08 -0.01 0.01 12 1 -0.28 -0.04 -0.35 0.27 0.15 0.04 -0.24 -0.19 0.06 13 1 -0.37 0.07 0.00 0.21 0.11 0.01 -0.16 -0.12 -0.02 14 6 -0.02 -0.14 0.01 -0.01 -0.07 0.02 -0.02 0.15 -0.02 15 1 0.05 0.26 -0.02 0.00 0.24 -0.03 -0.02 -0.30 0.03 16 1 -0.01 0.21 -0.05 0.01 0.32 -0.06 -0.03 -0.39 0.09 31 32 33 A A A Frequencies -- 1354.4384 1801.2134 2663.6300 Red. masses -- 2.0070 9.2591 1.0776 Frc consts -- 2.1693 17.6990 4.5047 IR Inten -- 1.0699 0.6464 1.3043 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.14 -0.01 0.60 0.07 -0.04 0.00 0.00 0.00 2 6 0.09 -0.14 -0.01 -0.60 0.07 0.04 0.00 0.00 0.00 3 1 -0.45 -0.24 0.03 0.10 -0.23 0.00 -0.01 0.01 0.00 4 1 -0.45 0.24 0.03 -0.10 -0.23 0.00 0.01 0.01 0.00 5 6 -0.07 -0.09 0.00 -0.06 -0.03 0.00 -0.01 0.01 -0.04 6 1 -0.03 0.07 0.01 -0.04 -0.11 -0.07 -0.16 -0.05 0.38 7 1 -0.05 0.13 0.05 -0.03 -0.19 0.06 0.29 -0.03 0.18 8 6 0.06 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.02 0.03 9 1 -0.18 0.11 -0.01 -0.01 0.00 0.00 0.02 -0.02 -0.37 10 1 -0.31 0.18 0.00 -0.03 0.02 0.01 0.14 0.23 -0.06 11 6 0.06 0.04 0.00 0.00 0.00 0.00 0.01 -0.02 -0.03 12 1 -0.31 -0.18 0.00 0.03 0.02 -0.01 -0.14 0.23 0.06 13 1 -0.18 -0.11 -0.01 0.01 0.00 0.00 -0.02 -0.02 0.36 14 6 -0.07 0.09 0.00 0.06 -0.03 0.00 0.01 0.01 0.04 15 1 -0.03 -0.07 0.01 0.04 -0.11 0.07 0.15 -0.05 -0.38 16 1 -0.05 -0.13 0.05 0.02 -0.19 -0.06 -0.29 -0.03 -0.18 34 35 36 A A A Frequencies -- 2665.5450 2677.9673 2686.4983 Red. masses -- 1.0803 1.0863 1.0897 Frc consts -- 4.5222 4.5899 4.6339 IR Inten -- 26.5251 10.3744 77.7062 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 -0.02 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 4 1 0.01 0.02 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 5 6 0.01 -0.01 0.05 -0.01 0.01 -0.04 -0.01 0.01 -0.02 6 1 0.18 0.06 -0.44 -0.12 -0.04 0.29 -0.08 -0.02 0.17 7 1 -0.35 0.03 -0.21 0.28 -0.03 0.17 0.21 -0.02 0.13 8 6 0.01 0.01 -0.02 0.01 0.02 -0.04 0.02 0.03 -0.04 9 1 -0.01 0.01 0.23 -0.02 0.03 0.39 -0.02 0.03 0.39 10 1 -0.10 -0.17 0.04 -0.18 -0.30 0.08 -0.25 -0.42 0.11 11 6 0.01 -0.01 -0.02 -0.01 0.02 0.04 0.02 -0.03 -0.04 12 1 -0.10 0.17 0.04 0.18 -0.30 -0.08 -0.25 0.42 0.11 13 1 -0.01 -0.01 0.23 0.02 0.03 -0.39 -0.02 -0.03 0.39 14 6 0.01 0.01 0.05 0.01 0.01 0.04 -0.01 -0.01 -0.02 15 1 0.18 -0.06 -0.44 0.12 -0.04 -0.29 -0.08 0.02 0.17 16 1 -0.35 -0.03 -0.22 -0.28 -0.03 -0.17 0.21 0.02 0.13 37 38 39 A A A Frequencies -- 2738.6048 2740.0447 2743.6794 Red. masses -- 1.0474 1.0490 1.0447 Frc consts -- 4.6285 4.6404 4.6334 IR Inten -- 57.6544 2.5219 25.2897 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 1 0.04 -0.06 0.00 -0.06 0.09 0.00 -0.01 0.02 0.00 4 1 0.04 0.06 0.00 0.06 0.09 0.00 0.01 0.02 0.00 5 6 0.04 0.00 -0.01 -0.04 0.00 0.01 0.00 0.00 0.00 6 1 -0.15 -0.06 0.44 0.15 0.06 -0.45 -0.01 0.00 0.04 7 1 -0.41 0.05 -0.30 0.41 -0.05 0.30 0.00 0.00 0.00 8 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.03 -0.02 9 1 0.00 0.00 -0.04 0.00 0.00 -0.01 -0.04 0.00 0.46 10 1 -0.05 -0.09 0.03 0.02 0.04 -0.01 0.27 0.44 -0.15 11 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.03 0.02 12 1 -0.05 0.09 0.03 -0.02 0.04 0.01 -0.27 0.44 0.15 13 1 0.00 0.00 -0.04 0.00 0.00 0.01 0.04 0.00 -0.46 14 6 0.04 0.00 -0.01 0.04 0.00 -0.01 0.00 0.00 0.00 15 1 -0.15 0.06 0.44 -0.15 0.06 0.44 0.01 0.00 -0.04 16 1 -0.41 -0.05 -0.30 -0.41 -0.05 -0.30 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 2745.7783 2747.6964 2759.5457 Red. masses -- 1.0664 1.0550 1.0771 Frc consts -- 4.7372 4.6930 4.8325 IR Inten -- 83.4931 25.5055 48.9190 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.00 0.01 -0.01 0.00 0.03 -0.05 0.00 2 6 0.03 0.04 0.00 0.01 0.01 0.00 -0.03 -0.05 0.00 3 1 -0.36 0.57 0.03 -0.11 0.17 0.01 -0.37 0.59 0.03 4 1 -0.36 -0.57 0.03 -0.11 -0.17 0.01 0.37 0.59 -0.03 5 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 6 1 0.00 0.00 0.00 -0.04 -0.01 0.10 -0.02 -0.01 0.06 7 1 -0.04 0.00 -0.03 -0.05 0.00 -0.04 -0.08 0.01 -0.05 8 6 0.01 0.01 0.01 -0.02 -0.02 -0.03 0.00 0.00 0.00 9 1 0.01 0.00 -0.16 -0.04 0.01 0.51 0.00 0.00 -0.02 10 1 -0.07 -0.11 0.04 0.21 0.35 -0.12 -0.01 -0.02 0.01 11 6 0.01 -0.01 0.01 -0.02 0.02 -0.03 0.00 0.00 0.00 12 1 -0.07 0.11 0.04 0.21 -0.35 -0.12 0.01 -0.02 -0.01 13 1 0.01 0.00 -0.16 -0.04 -0.01 0.51 0.00 0.00 0.02 14 6 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 15 1 0.00 0.00 0.00 -0.04 0.01 0.10 0.02 -0.01 -0.06 16 1 -0.04 0.00 -0.03 -0.05 0.00 -0.04 0.08 0.01 0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 383.06508 397.41437 709.18249 X 1.00000 -0.00031 -0.00247 Y 0.00031 1.00000 0.00000 Z 0.00247 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22611 0.21794 0.12213 Rotational constants (GHZ): 4.71132 4.54121 2.54482 Zero-point vibrational energy 356542.6 (Joules/Mol) 85.21572 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.86 350.89 493.97 675.53 690.75 (Kelvin) 967.19 1099.26 1159.96 1321.61 1336.90 1356.00 1382.19 1431.72 1479.00 1541.93 1595.47 1614.60 1663.49 1681.54 1704.03 1716.89 1763.88 1824.64 1826.88 1846.54 1854.62 1860.79 1882.21 1904.70 1934.95 1948.73 2591.54 3832.36 3835.12 3852.99 3865.27 3940.24 3942.31 3947.54 3950.56 3953.32 3970.37 Zero-point correction= 0.135800 (Hartree/Particle) Thermal correction to Energy= 0.141495 Thermal correction to Enthalpy= 0.142439 Thermal correction to Gibbs Free Energy= 0.106834 Sum of electronic and zero-point Energies= 0.129615 Sum of electronic and thermal Energies= 0.135310 Sum of electronic and thermal Enthalpies= 0.136254 Sum of electronic and thermal Free Energies= 0.100649 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.790 21.905 74.937 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.182 Vibrational 87.012 15.943 9.626 Vibration 1 0.609 1.933 3.109 Vibration 2 0.659 1.773 1.774 Vibration 3 0.722 1.589 1.197 Vibration 4 0.827 1.318 0.739 Vibration 5 0.836 1.294 0.710 Q Log10(Q) Ln(Q) Total Bot 0.724032D-49 -49.140242 -113.149589 Total V=0 0.210496D+14 13.323243 30.677901 Vib (Bot) 0.210609D-61 -61.676523 -142.015442 Vib (Bot) 1 0.171109D+01 0.233274 0.537133 Vib (Bot) 2 0.802581D+00 -0.095511 -0.219923 Vib (Bot) 3 0.539695D+00 -0.267852 -0.616752 Vib (Bot) 4 0.359398D+00 -0.444424 -1.023325 Vib (Bot) 5 0.348334D+00 -0.458004 -1.054594 Vib (V=0) 0.612297D+01 0.786962 1.812047 Vib (V=0) 1 0.228265D+01 0.358439 0.825337 Vib (V=0) 2 0.144559D+01 0.160044 0.368516 Vib (V=0) 3 0.123571D+01 0.091917 0.211646 Vib (V=0) 4 0.111577D+01 0.047573 0.109541 Vib (V=0) 5 0.110937D+01 0.045078 0.103796 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117621D+06 5.070483 11.675220 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029993 -0.000029941 0.000013673 2 6 0.000034218 -0.000004722 0.000017997 3 1 -0.000001622 -0.000001302 -0.000008392 4 1 -0.000002858 -0.000005085 -0.000005897 5 6 -0.000029391 -0.000059806 -0.000029943 6 1 0.000009268 -0.000006459 0.000001654 7 1 0.000012496 0.000001554 -0.000000188 8 6 0.000014188 0.000153684 -0.000021400 9 1 0.000001846 -0.000008284 -0.000008527 10 1 0.000011464 0.000014184 -0.000003729 11 6 0.000012246 -0.000069582 0.000089611 12 1 0.000008624 -0.000012888 0.000000790 13 1 0.000008665 -0.000008447 0.000014774 14 6 -0.000090265 0.000050314 -0.000055856 15 1 -0.000014347 -0.000005845 -0.000008852 16 1 -0.000004524 -0.000007375 0.000004286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153684 RMS 0.000035904 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000113280 RMS 0.000020206 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00117 0.00302 0.00700 0.01599 0.01692 Eigenvalues --- 0.02778 0.03063 0.03093 0.03286 0.03378 Eigenvalues --- 0.03419 0.03961 0.04498 0.05967 0.06621 Eigenvalues --- 0.06830 0.07625 0.07642 0.07832 0.09213 Eigenvalues --- 0.09505 0.10804 0.10838 0.14155 0.15159 Eigenvalues --- 0.15896 0.24479 0.24778 0.25342 0.25395 Eigenvalues --- 0.25456 0.25484 0.25957 0.27118 0.27344 Eigenvalues --- 0.27977 0.32118 0.36328 0.36516 0.38208 Eigenvalues --- 0.43747 0.71703 Angle between quadratic step and forces= 64.63 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018346 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52646 0.00002 0.00000 0.00003 0.00003 2.52649 R2 2.05699 0.00000 0.00000 -0.00001 -0.00001 2.05698 R3 2.83606 0.00003 0.00000 0.00012 0.00012 2.83618 R4 2.05701 0.00000 0.00000 -0.00003 -0.00003 2.05698 R5 2.83604 0.00004 0.00000 0.00013 0.00013 2.83618 R6 2.09857 0.00000 0.00000 -0.00006 -0.00006 2.09851 R7 2.09363 -0.00001 0.00000 -0.00004 -0.00004 2.09358 R8 2.90455 0.00008 0.00000 0.00026 0.00026 2.90481 R9 2.09204 -0.00001 0.00000 -0.00002 -0.00002 2.09202 R10 2.08767 -0.00001 0.00000 -0.00002 -0.00002 2.08765 R11 2.90039 -0.00011 0.00000 -0.00038 -0.00038 2.90000 R12 2.08765 -0.00001 0.00000 0.00000 0.00000 2.08765 R13 2.09199 -0.00001 0.00000 0.00003 0.00003 2.09202 R14 2.90508 -0.00009 0.00000 -0.00027 -0.00027 2.90481 R15 2.09852 -0.00001 0.00000 -0.00001 -0.00001 2.09851 R16 2.09362 -0.00001 0.00000 -0.00004 -0.00004 2.09358 A1 2.12335 0.00001 0.00000 0.00005 0.00005 2.12340 A2 2.15387 -0.00002 0.00000 -0.00003 -0.00003 2.15385 A3 2.00585 0.00001 0.00000 -0.00003 -0.00003 2.00583 A4 2.12342 0.00000 0.00000 -0.00002 -0.00002 2.12340 A5 2.15385 -0.00001 0.00000 0.00000 0.00000 2.15385 A6 2.00580 0.00001 0.00000 0.00003 0.00003 2.00583 A7 1.89556 0.00000 0.00000 -0.00003 -0.00003 1.89553 A8 1.92064 0.00000 0.00000 -0.00011 -0.00011 1.92053 A9 1.96381 -0.00001 0.00000 -0.00007 -0.00007 1.96373 A10 1.84891 0.00000 0.00000 0.00010 0.00010 1.84901 A11 1.91673 0.00001 0.00000 0.00011 0.00011 1.91684 A12 1.91460 0.00001 0.00000 0.00000 0.00000 1.91460 A13 1.91203 -0.00001 0.00000 -0.00019 -0.00019 1.91183 A14 1.92149 0.00000 0.00000 -0.00001 -0.00001 1.92148 A15 1.93512 0.00001 0.00000 0.00009 0.00009 1.93521 A16 1.85595 0.00000 0.00000 0.00004 0.00004 1.85599 A17 1.91285 0.00000 0.00000 0.00017 0.00017 1.91302 A18 1.92474 -0.00001 0.00000 -0.00009 -0.00009 1.92465 A19 1.92464 -0.00001 0.00000 0.00001 0.00001 1.92465 A20 1.91311 -0.00001 0.00000 -0.00009 -0.00009 1.91302 A21 1.93496 0.00003 0.00000 0.00025 0.00025 1.93521 A22 1.85600 0.00001 0.00000 -0.00001 -0.00001 1.85599 A23 1.92152 -0.00001 0.00000 -0.00004 -0.00004 1.92148 A24 1.91197 -0.00001 0.00000 -0.00013 -0.00013 1.91183 A25 1.96364 0.00002 0.00000 0.00009 0.00009 1.96373 A26 1.89560 0.00000 0.00000 -0.00007 -0.00007 1.89553 A27 1.92060 -0.00001 0.00000 -0.00007 -0.00007 1.92053 A28 1.91695 -0.00002 0.00000 -0.00011 -0.00011 1.91684 A29 1.91450 0.00000 0.00000 0.00009 0.00009 1.91460 A30 1.84895 0.00001 0.00000 0.00006 0.00006 1.84901 D1 -0.00840 0.00000 0.00000 -0.00006 -0.00006 -0.00846 D2 -3.13270 0.00000 0.00000 -0.00028 -0.00028 -3.13297 D3 -3.13309 0.00001 0.00000 0.00012 0.00012 -3.13297 D4 0.02580 0.00001 0.00000 -0.00010 -0.00010 0.02570 D5 1.84786 0.00000 0.00000 0.00001 0.00001 1.84788 D6 -2.41871 -0.00001 0.00000 0.00006 0.00006 -2.41865 D7 -0.27786 0.00000 0.00000 -0.00006 -0.00006 -0.27793 D8 -1.27786 0.00001 0.00000 0.00018 0.00018 -1.27768 D9 0.73875 0.00000 0.00000 0.00023 0.00023 0.73898 D10 2.87960 0.00001 0.00000 0.00010 0.00010 2.87970 D11 -0.27836 0.00002 0.00000 0.00044 0.00044 -0.27793 D12 1.84757 0.00000 0.00000 0.00031 0.00031 1.84788 D13 -2.41894 0.00000 0.00000 0.00030 0.00030 -2.41865 D14 2.87946 0.00001 0.00000 0.00024 0.00024 2.87970 D15 -1.27779 0.00000 0.00000 0.00011 0.00011 -1.27768 D16 0.73888 0.00000 0.00000 0.00010 0.00010 0.73898 D17 -1.34168 0.00000 0.00000 -0.00019 -0.00019 -1.34187 D18 2.90643 -0.00001 0.00000 -0.00012 -0.00012 2.90631 D19 0.77173 0.00000 0.00000 -0.00005 -0.00005 0.77168 D20 2.82785 0.00000 0.00000 -0.00019 -0.00019 2.82766 D21 0.79277 0.00000 0.00000 -0.00012 -0.00012 0.79266 D22 -1.34193 0.00001 0.00000 -0.00005 -0.00005 -1.34198 D23 0.80256 -0.00001 0.00000 -0.00038 -0.00038 0.80218 D24 -1.23251 -0.00001 0.00000 -0.00031 -0.00031 -1.23282 D25 2.91597 0.00000 0.00000 -0.00024 -0.00024 2.91573 D26 3.11499 0.00000 0.00000 0.00014 0.00014 3.11513 D27 1.07738 0.00000 0.00000 0.00020 0.00020 1.07759 D28 -1.03553 0.00000 0.00000 0.00027 0.00027 -1.03526 D29 -1.05527 0.00000 0.00000 0.00007 0.00007 -1.05520 D30 -3.09288 0.00000 0.00000 0.00013 0.00013 -3.09275 D31 1.07739 0.00000 0.00000 0.00019 0.00019 1.07759 D32 0.98218 0.00000 0.00000 0.00016 0.00016 0.98235 D33 -1.05543 0.00000 0.00000 0.00022 0.00022 -1.05520 D34 3.11485 0.00000 0.00000 0.00029 0.00029 3.11513 D35 0.77212 0.00000 0.00000 -0.00044 -0.00044 0.77168 D36 -1.34165 0.00000 0.00000 -0.00033 -0.00033 -1.34198 D37 2.91612 0.00000 0.00000 -0.00039 -0.00039 2.91573 D38 2.90660 0.00000 0.00000 -0.00029 -0.00029 2.90631 D39 0.79284 0.00000 0.00000 -0.00018 -0.00018 0.79266 D40 -1.23258 0.00000 0.00000 -0.00024 -0.00024 -1.23282 D41 -1.34147 0.00000 0.00000 -0.00040 -0.00040 -1.34187 D42 2.82795 0.00000 0.00000 -0.00030 -0.00030 2.82766 D43 0.80254 0.00000 0.00000 -0.00035 -0.00035 0.80218 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000707 0.001800 YES RMS Displacement 0.000183 0.001200 YES Predicted change in Energy=-7.090069D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3369 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0885 -DE/DX = 0.0 ! ! R3 R(1,5) 1.5008 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0885 -DE/DX = 0.0 ! ! R5 R(2,14) 1.5008 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1105 -DE/DX = 0.0 ! ! R7 R(5,7) 1.1079 -DE/DX = 0.0 ! ! R8 R(5,8) 1.537 -DE/DX = 0.0001 ! ! R9 R(8,9) 1.1071 -DE/DX = 0.0 ! ! R10 R(8,10) 1.1047 -DE/DX = 0.0 ! ! R11 R(8,11) 1.5348 -DE/DX = -0.0001 ! ! R12 R(11,12) 1.1047 -DE/DX = 0.0 ! ! R13 R(11,13) 1.107 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5373 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.1105 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1079 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.6588 -DE/DX = 0.0 ! ! A2 A(2,1,5) 123.4079 -DE/DX = 0.0 ! ! A3 A(3,1,5) 114.9269 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.6631 -DE/DX = 0.0 ! ! A5 A(1,2,14) 123.4065 -DE/DX = 0.0 ! ! A6 A(4,2,14) 114.9236 -DE/DX = 0.0 ! ! A7 A(1,5,6) 108.6074 -DE/DX = 0.0 ! ! A8 A(1,5,7) 110.0446 -DE/DX = 0.0 ! ! A9 A(1,5,8) 112.5178 -DE/DX = 0.0 ! ! A10 A(6,5,7) 105.9345 -DE/DX = 0.0 ! ! A11 A(6,5,8) 109.8204 -DE/DX = 0.0 ! ! A12 A(7,5,8) 109.6982 -DE/DX = 0.0 ! ! A13 A(5,8,9) 109.5511 -DE/DX = 0.0 ! ! A14 A(5,8,10) 110.0933 -DE/DX = 0.0 ! ! A15 A(5,8,11) 110.8744 -DE/DX = 0.0 ! ! A16 A(9,8,10) 106.3383 -DE/DX = 0.0 ! ! A17 A(9,8,11) 109.5982 -DE/DX = 0.0 ! ! A18 A(10,8,11) 110.2794 -DE/DX = 0.0 ! ! A19 A(8,11,12) 110.2738 -DE/DX = 0.0 ! ! A20 A(8,11,13) 109.613 -DE/DX = 0.0 ! ! A21 A(8,11,14) 110.865 -DE/DX = 0.0 ! ! A22 A(12,11,13) 106.3412 -DE/DX = 0.0 ! ! A23 A(12,11,14) 110.0948 -DE/DX = 0.0 ! ! A24 A(13,11,14) 109.5477 -DE/DX = 0.0 ! ! A25 A(2,14,11) 112.5084 -DE/DX = 0.0 ! ! A26 A(2,14,15) 108.6099 -DE/DX = 0.0 ! ! A27 A(2,14,16) 110.042 -DE/DX = 0.0 ! ! A28 A(11,14,15) 109.8334 -DE/DX = 0.0 ! ! A29 A(11,14,16) 109.6931 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.9371 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.4812 -DE/DX = 0.0 ! ! D2 D(3,1,2,14) -179.4902 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) -179.5127 -DE/DX = 0.0 ! ! D4 D(5,1,2,14) 1.4783 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 105.8747 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) -138.5817 -DE/DX = 0.0 ! ! D7 D(2,1,5,8) -15.9204 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) -73.2162 -DE/DX = 0.0 ! ! D9 D(3,1,5,7) 42.3274 -DE/DX = 0.0 ! ! D10 D(3,1,5,8) 164.9887 -DE/DX = 0.0 ! ! D11 D(1,2,14,11) -15.9491 -DE/DX = 0.0 ! ! D12 D(1,2,14,15) 105.858 -DE/DX = 0.0 ! ! D13 D(1,2,14,16) -138.5953 -DE/DX = 0.0 ! ! D14 D(4,2,14,11) 164.981 -DE/DX = 0.0 ! ! D15 D(4,2,14,15) -73.2119 -DE/DX = 0.0 ! ! D16 D(4,2,14,16) 42.3348 -DE/DX = 0.0 ! ! D17 D(1,5,8,9) -76.8725 -DE/DX = 0.0 ! ! D18 D(1,5,8,10) 166.5264 -DE/DX = 0.0 ! ! D19 D(1,5,8,11) 44.217 -DE/DX = 0.0 ! ! D20 D(6,5,8,9) 162.0236 -DE/DX = 0.0 ! ! D21 D(6,5,8,10) 45.4225 -DE/DX = 0.0 ! ! D22 D(6,5,8,11) -76.8869 -DE/DX = 0.0 ! ! D23 D(7,5,8,9) 45.9834 -DE/DX = 0.0 ! ! D24 D(7,5,8,10) -70.6177 -DE/DX = 0.0 ! ! D25 D(7,5,8,11) 167.0729 -DE/DX = 0.0 ! ! D26 D(5,8,11,12) 178.4759 -DE/DX = 0.0 ! ! D27 D(5,8,11,13) 61.7296 -DE/DX = 0.0 ! ! D28 D(5,8,11,14) -59.3315 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) -60.4625 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) -177.2088 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) 61.7301 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) 56.2749 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) -60.4714 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) 178.4675 -DE/DX = 0.0 ! ! D35 D(8,11,14,2) 44.2392 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) -76.8706 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) 167.0815 -DE/DX = 0.0 ! ! D38 D(12,11,14,2) 166.5361 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 45.4263 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -70.6215 -DE/DX = 0.0 ! ! D41 D(13,11,14,2) -76.8604 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 162.0297 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 45.9819 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-104|Freq|RPM6|ZDO|C6H10|SMW415|09-Mar-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,1.2442011963,-1.4468795436,-1.368074354|C,1.917 8752129,-0.2972498278,-1.2587885232|H,1.75586652,-2.4063082159,-1.4186 635463|H,3.0049851763,-0.2746039805,-1.2082138907|C,-0.2523251302,-1.5 229597059,-1.4514690223|H,-0.5371774445,-1.7629524637,-2.4976556477|H, -0.624767143,-2.364223714,-0.834214912|C,-0.9334941973,-0.2169523022,- 1.0123905914|H,-0.9214478078,-0.1460692733,0.0923334672|H,-1.996880545 ,-0.2242616482,-1.3117577838|C,-0.2197764674,1.0012644884,-1.614240127 9|H,-0.7333411148,1.932392976,-1.3147467261|H,-0.2755087096,0.95630758 19,-2.7189567018|C,1.2527406855,1.0454582155,-1.1748788425|H,1.3229421 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THOU SHALT NOT KNOW FROM WHENCE IT RISETH... AND MISCHIEF SHALL FALL UPON THEE... THOU SHALT NOT BE ABLE TO PUT IT OFF... AND DESOLATION SHALL COME UPON THEE SUDDENLY... WHICH THOU SHALT NOT KNOW... ISAIAH 47.11 Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 09 16:57:26 2018.